data_EOV
# 
_chem_comp.id                                    EOV 
_chem_comp.name                                  
;
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
;
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C62 H111 N11 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Cyclosporin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-01 
_chem_comp.pdbx_modified_date                    2008-11-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1202.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EOV 
_chem_comp.pdbx_model_coordinates_details        "not provided" 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3eov 
_chem_comp.pdbx_subcomponent_list                "BMT ABA SAR MLE VAL MLE ALA DAL MLE MLE MVA" 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
EOV N    N1   N 0 1 N N N 13.310 8.630  14.595 -4.809 2.690  -1.045 N    BMT 1   
EOV CN   C1   C 0 1 N N N 12.635 8.274  15.837 -5.141 2.885  -2.474 CN   BMT 2   
EOV CA   C2   C 0 1 N N S 14.711 8.961  14.853 -4.232 3.841  -0.353 CA   BMT 3   
EOV C    C3   C 0 1 N N N 15.560 7.761  15.276 -2.942 4.252  -1.021 C    BMT 4   
EOV O    O1   O 0 1 N Y N 15.041 6.664  15.456 -2.219 3.430  -1.533 O    BMT 5   
EOV CB   C4   C 0 1 N N R 14.887 10.203 15.759 -3.989 3.627  1.131  CB   BMT 6   
EOV OG1  O3   O 0 1 N N N 14.522 9.884  17.099 -2.976 2.634  1.309  OG1  BMT 7   
EOV CG2  C5   C 0 1 N N R 14.080 11.421 15.299 -5.284 3.160  1.798  CG2  BMT 8   
EOV CD1  C6   C 0 1 N N N 14.358 11.726 13.816 -6.361 4.233  1.629  CD1  BMT 9   
EOV CD2  C7   C 0 1 N N N 14.395 12.618 16.189 -5.032 2.919  3.288  CD2  BMT 10  
EOV CE   C8   C 0 1 N N N 15.872 12.948 16.157 -6.273 2.343  3.920  CE   BMT 11  
EOV CZ   C9   C 0 1 N N N 16.387 13.022 17.443 -6.207 1.214  4.581  CZ   BMT 12  
EOV CH   C10  C 0 1 N N N 17.651 13.812 17.472 -7.448 0.638  5.214  CH   BMT 13  
EOV N1   N2   N 0 1 N N N 16.865 7.963  15.404 -2.604 5.571  -1.028 N    ABA 14  
EOV CA1  C11  C 0 1 N N S 17.768 6.889  15.785 -1.429 5.964  -1.832 CA   ABA 15  
EOV C1   C12  C 0 1 N N N 18.543 7.310  17.020 -0.300 6.313  -0.902 C    ABA 16  
EOV O1   O4   O 0 1 N N N 19.618 7.887  16.910 -0.509 7.077  0.025  O    ABA 17  
EOV CB1  C13  C 0 1 N N N 18.745 6.627  14.636 -1.793 7.202  -2.664 CB   ABA 18  
EOV CG   C14  C 0 1 N N N 18.105 5.966  13.454 -2.881 6.835  -3.675 CG   ABA 19  
EOV N2   N3   N 0 1 N N N 17.982 7.026  18.190 0.956  5.810  -1.062 N    SAR 20  
EOV CA2  C15  C 0 1 N N N 18.645 7.395  19.424 1.960  6.357  -0.122 CA   SAR 21  
EOV C2   C16  C 0 1 N N N 17.762 8.042  20.483 3.309  5.754  -0.385 C    SAR 22  
EOV O2   O6   O 0 1 N N N 17.588 7.496  21.583 4.010  6.201  -1.282 O    SAR 23  
EOV CN1  C17  C 0 1 N N N 16.737 6.320  18.489 1.303  4.805  -2.066 CN   SAR 24  
EOV N3   N4   N 0 1 N N N 17.203 9.207  20.175 3.779  4.719  0.368  N    MLE 25  
EOV CN2  C18  C 0 1 N N N 17.664 10.136 19.143 2.949  4.001  1.339  CN   MLE 26  
EOV CA3  C19  C 0 1 N N S 16.340 9.878  21.142 5.204  4.372  0.160  CA   MLE 27  
EOV CB2  C20  C 0 1 N N N 16.373 11.407 20.976 5.815  3.906  1.475  CB   MLE 28  
EOV CG1  C21  C 0 1 N N N 17.068 12.165 22.130 5.859  5.076  2.459  CG   MLE 29  
EOV CD11 C22  C 0 0 N N N 16.230 12.066 23.394 6.356  4.581  3.819  CD1  MLE 30  
EOV CD21 C23  C 0 0 N N N 18.449 11.595 22.397 6.808  6.153  1.930  CD2  MLE 31  
EOV C3   C24  C 0 1 N N N 14.896 9.368  21.127 5.381  3.422  -0.970 C    MLE 32  
EOV O3   O8   O 0 1 N N N 14.469 8.736  22.092 5.846  3.902  -2.021 O    MLE 33  
EOV N4   N5   N 0 1 N N N 14.153 9.597  20.047 5.102  2.107  -1.010 N    VAL 34  
EOV CA4  C25  C 0 1 N N S 12.749 9.158  19.989 5.438  1.157  0.059  CA   VAL 35  
EOV C4   C26  C 0 1 N N N 11.984 10.106 20.917 5.970  -0.110 -0.571 C    VAL 36  
EOV O4   O10  O 0 1 N N N 11.965 9.912  22.138 5.608  -0.419 -1.693 O    VAL 37  
EOV CB3  C27  C 0 1 N N N 12.541 7.690  20.512 4.178  0.788  0.854  CB   VAL 38  
EOV CG11 C28  C 0 0 N N N 11.078 7.296  20.396 3.153  0.147  -0.084 CG1  VAL 39  
EOV CG21 C29  C 0 0 N N N 13.394 6.716  19.726 4.545  -0.203 1.960  CG2  VAL 40  
EOV N5   N6   N 0 1 N N N 11.342 11.118 20.334 6.853  -0.906 0.083  N    MLE 41  
EOV CN3  C30  C 0 1 N N N 10.907 11.197 18.944 7.567  -0.502 1.296  CN   MLE 42  
EOV CA5  C31  C 0 1 N N S 10.635 12.112 21.120 7.065  -2.256 -0.495 CA   MLE 43  
EOV CB4  C32  C 0 1 N N N 11.133 13.508 20.723 8.539  -2.642 -0.369 CB   MLE 44  
EOV CG3  C33  C 0 1 N N N 12.662 13.619 20.843 8.761  -4.021 -0.992 CG   MLE 45  
EOV CD12 C34  C 0 0 N N N 13.196 14.854 20.140 8.466  -3.956 -2.492 CD1  MLE 46  
EOV CD22 C35  C 0 0 N N N 13.035 13.629 22.298 10.214 -4.451 -0.776 CD2  MLE 47  
EOV C5   C36  C 0 1 N N N 9.120  12.030 21.022 6.217  -3.240 0.269  C    MLE 48  
EOV O5   O12  O 0 1 N N N 8.569  10.962 20.796 6.614  -3.711 1.316  O    MLE 49  
EOV N6   N7   N 0 1 N N N 8.449  13.161 21.210 5.009  -3.606 -0.250 N    ALA 50  
EOV CA6  C37  C 0 1 N N S 6.996  13.210 21.157 4.144  -4.428 0.624  CA   ALA 51  
EOV C6   C38  C 0 1 N N N 6.510  13.377 19.725 3.274  -5.309 -0.248 C    ALA 52  
EOV O6   O14  O 0 1 N N N 7.275  13.736 18.837 3.765  -5.729 -1.279 O    ALA 53  
EOV CB5  C39  C 0 1 N N N 6.472  14.355 22.030 3.267  -3.492 1.459  CB   ALA 54  
EOV N7   N8   N 0 1 N N N 5.226  13.107 19.517 2.043  -5.634 0.185  N    DAL 55  
EOV CA7  C40  C 0 1 N N R 4.610  13.211 18.206 0.940  -6.072 -0.679 CA   DAL 56  
EOV CB6  C41  C 0 1 N N N 3.136  13.488 18.357 1.236  -5.875 -2.167 CB   DAL 57  
EOV C7   C42  C 0 1 N N N 4.828  11.911 17.445 -0.273 -5.235 -0.327 C    DAL 58  
EOV O7   O16  O 0 1 N N N 4.842  10.826 18.033 -0.172 -4.024 -0.487 O    DAL 59  
EOV N8   N9   N 0 1 N N N 4.998  12.011 16.133 -1.428 -5.794 0.111  N    MLE 60  
EOV CN4  C43  C 0 1 N N N 4.911  13.197 15.273 -1.720 -7.234 -0.015 CN   MLE 61  
EOV CA8  C44  C 0 1 N N S 5.224  10.813 15.324 -2.413 -4.901 0.769  CA   MLE 62  
EOV CB7  C45  C 0 1 N N N 3.992  10.529 14.448 -1.746 -4.065 1.856  CB   MLE 63  
EOV CG4  C46  C 0 1 N N N 2.742  10.090 15.242 -1.324 -4.975 3.012  CG   MLE 64  
EOV CD13 C47  C 0 0 N N N 1.615  9.825  14.284 -0.181 -5.883 2.556  CD1  MLE 65  
EOV CD23 C48  C 0 0 N N N 3.030  8.829  16.046 -0.856 -4.118 4.190  CD2  MLE 66  
EOV C8   C49  C 0 1 N N N 6.499  10.890 14.483 -3.073 -4.025 -0.258 C    MLE 67  
EOV O8   O18  O 0 1 N N N 6.463  11.162 13.283 -2.450 -3.655 -1.237 O    MLE 68  
EOV N9   N10  N 0 1 N N N 7.628  10.618 15.130 -4.370 -3.643 -0.122 N    MLE 69  
EOV CN5  C50  C 0 1 N N N 7.765  10.153 16.510 -5.167 -3.916 1.073  CN   MLE 70  
EOV CA9  C51  C 0 1 N N S 8.938  10.675 14.471 -4.970 -2.915 -1.268 CA   MLE 71  
EOV CB8  C52  C 0 1 N N N 9.811  11.724 15.196 -6.427 -3.369 -1.399 CB   MLE 72  
EOV CG5  C53  C 0 1 N N N 9.338  13.190 15.257 -6.467 -4.853 -1.771 CG   MLE 73  
EOV CD14 C54  C 0 0 N N N 10.338 14.025 16.051 -7.919 -5.337 -1.780 CD1  MLE 74  
EOV CD24 C55  C 0 0 N N N 9.179  13.756 13.851 -5.856 -5.048 -3.160 CD2  MLE 75  
EOV C9   C56  C 0 1 N N N 9.710  9.332  14.346 -4.902 -1.442 -0.975 C    MLE 76  
EOV O9   O20  O 0 1 N N N 9.505  8.393  15.119 -4.194 -1.068 -0.054 O    MLE 77  
EOV NA   N11  N 0 1 N N N 10.593 9.243  13.361 -5.573 -0.536 -1.729 N    MVA 78  
EOV CN6  C57  C 0 1 N N N 11.090 10.306 12.487 -5.752 -0.657 -3.180 CN   MVA 79  
EOV CAA  C58  C 0 1 N N S 11.392 8.033  13.203 -6.173 0.609  -1.000 CA   MVA 80  
EOV CB9  C59  C 0 1 N N N 11.199 7.317  11.816 -7.011 0.075  0.169  CB   MVA 81  
EOV CG12 C60  C 0 0 N N N 11.740 5.910  11.918 -7.735 1.239  0.851  CG1  MVA 82  
EOV CG22 C61  C 0 0 N N N 9.719  7.274  11.404 -8.040 -0.927 -0.357 CG2  MVA 83  
EOV CC   C62  C 0 1 N N N 12.884 8.373  13.359 -5.085 1.512  -0.469 C    MVA 84  
EOV OA   O22  O 0 1 N N N 13.639 8.422  12.373 -4.462 1.099  0.489  O    MVA 85  
EOV HN1  H2   H 0 1 N N N 13.376 8.184  16.645 -4.280 2.619  -3.087 HN1  BMT 86  
EOV HN2  H3   H 0 1 N N N 11.905 9.055  16.094 -5.987 2.252  -2.740 HN2  BMT 87  
EOV HN3  H4   H 0 1 N N N 12.115 7.313  15.709 -5.401 3.930  -2.647 HN3  BMT 88  
EOV HA   H5   H 0 1 N N N 15.123 9.257  13.877 -4.933 4.684  -0.462 HA   BMT 89  
EOV HB   H7   H 0 1 N N N 15.950 10.477 15.694 -3.664 4.563  1.584  HB   BMT 90  
EOV HG1  H8   H 0 1 N N N 15.305 9.813  17.633 -2.944 1.974  0.603  HG1  BMT 91  
EOV HG2  H9   H 0 1 N N N 13.006 11.200 15.392 -5.619 2.233  1.332  HG2  BMT 92  
EOV HD11 H10  H 0 0 N N N 14.424 12.814 13.671 -6.026 5.160  2.095  HD11 BMT 93  
EOV HD12 H11  H 0 0 N N N 15.308 11.258 13.517 -6.540 4.405  0.568  HD12 BMT 94  
EOV HD13 H12  H 0 0 N N N 13.541 11.323 13.200 -7.284 3.901  2.104  HD13 BMT 95  
EOV HD22 H13  H 0 0 N N N 13.827 13.489 15.830 -4.205 2.220  3.408  HD22 BMT 96  
EOV HD23 H14  H 0 0 N N N 14.114 12.369 17.223 -4.784 3.864  3.771  HD23 BMT 97  
EOV HE   H15  H 0 1 N N N 16.446 13.104 15.256 -7.216 2.861  3.828  HE   BMT 98  
EOV HZ   H16  H 0 1 N N N 15.932 12.567 18.310 -5.264 0.696  4.673  HZ   BMT 99  
EOV HH1  H17  H 0 1 N N N 17.986 14.007 16.443 -7.199 -0.297 5.716  HH1  BMT 100 
EOV HH2  H18  H 0 1 N N N 17.474 14.768 17.987 -7.847 1.345  5.940  HH2  BMT 101 
EOV HH3  H19  H 0 1 N N N 18.426 13.244 18.008 -8.194 0.448  4.442  HH3  BMT 102 
EOV H    H20  H 0 1 N N N 17.236 8.876  15.234 -3.114 6.221  -0.512 H    ABA 103 
EOV HA1  H22  H 0 1 N N N 17.196 5.974  16.000 -1.160 5.158  -2.502 HA   ABA 104 
EOV HB3  H23  H 0 1 N N N 19.158 7.593  14.308 -2.159 7.989  -2.005 HB3  ABA 105 
EOV HB2  H24  H 0 1 N N N 19.520 5.944  15.014 -0.909 7.555  -3.195 HB2  ABA 106 
EOV HG11 H25  H 0 0 N N N 17.948 6.709  12.658 -2.515 6.048  -4.334 HG1  ABA 107 
EOV HG3  H26  H 0 1 N N N 18.760 5.164  13.083 -3.765 6.482  -3.144 HG3  ABA 108 
EOV HG21 H27  H 0 0 N N N 17.136 5.539  13.753 -3.139 7.714  -4.266 HG2  ABA 109 
EOV HA2  H30  H 0 1 N N N 19.063 6.476  19.861 2.025  7.440  -0.286 HA2  SAR 110 
EOV HA3  H31  H 0 1 N N N 19.394 8.153  19.150 1.639  6.184  0.900  HA3  SAR 111 
EOV HN11 H32  H 0 0 N N N 16.666 6.143  19.572 0.414  4.542  -2.639 HN1  SAR 112 
EOV HN21 H33  H 0 0 N N N 15.882 6.930  18.161 2.061  5.208  -2.737 HN2  SAR 113 
EOV HN31 H34  H 0 0 N N N 16.726 5.356  17.959 1.691  3.915  -1.570 HN3  SAR 114 
EOV HN12 H37  H 0 0 N N N 17.780 11.140 19.578 1.976  4.488  1.415  HN1  MLE 115 
EOV HN22 H38  H 0 0 N N N 18.632 9.794  18.748 2.815  2.971  1.011  HN2  MLE 116 
EOV HN32 H39  H 0 0 N N N 16.927 10.173 18.327 3.437  4.012  2.313  HN3  MLE 117 
EOV HA4  H40  H 0 1 N N N 16.757 9.624  22.128 5.721  5.319  -0.119 HA   MLE 118 
EOV HB21 H41  H 0 0 N N N 16.919 11.633 20.048 5.208  3.102  1.892  HB2  MLE 119 
EOV HB31 H42  H 0 0 N N N 15.326 11.745 20.963 6.827  3.543  1.296  HB3  MLE 120 
EOV HG   H43  H 0 1 N N N 17.171 13.219 21.834 4.859  5.496  2.569  HG   MLE 121 
EOV HD14 H44  H 0 0 N N N 16.892 12.042 24.272 7.355  4.160  3.709  HD11 MLE 122 
EOV HD15 H45  H 0 0 N N N 15.563 12.938 23.461 6.387  5.414  4.520  HD12 MLE 123 
EOV HD16 H46  H 0 0 N N N 15.628 11.146 23.363 5.679  3.814  4.195  HD13 MLE 124 
EOV HD21 H47  H 0 0 N N N 18.980 11.457 21.444 7.808  5.733  1.821  HD21 MLE 125 
EOV HD24 H48  H 0 0 N N N 19.015 12.290 23.035 6.454  6.506  0.962  HD22 MLE 126 
EOV HD25 H49  H 0 0 N N N 18.353 10.625 22.906 6.840  6.986  2.632  HD23 MLE 127 
EOV H1   H51  H 0 1 N N N 14.554 10.074 19.264 4.646  1.751  -1.817 H    VAL 128 
EOV HA5  H53  H 0 1 N N N 12.405 9.176  18.944 6.187  1.570  0.724  HA   VAL 129 
EOV HB1  H54  H 0 1 N N N 12.845 7.654  21.568 3.752  1.687  1.298  HB   VAL 130 
EOV HG12 H55  H 0 0 N N N 10.643 7.201  21.402 3.541  -0.803 -0.453 HG11 VAL 131 
EOV HG13 H56  H 0 0 N N N 10.534 8.068  19.833 2.223  -0.026 0.457  HG12 VAL 132 
EOV HG14 H57  H 0 0 N N N 10.998 6.333  19.870 2.965  0.814  -0.926 HG13 VAL 133 
EOV HG22 H58  H 0 0 N N N 13.601 7.131  18.729 5.276  0.253  2.629  HG21 VAL 134 
EOV HG23 H59  H 0 0 N N N 14.343 6.548  20.257 3.651  -0.466 2.525  HG22 VAL 135 
EOV HG24 H60  H 0 0 N N N 12.858 5.761  19.622 4.972  -1.102 1.516  HG23 VAL 136 
EOV HN13 H63  H 0 0 N N N 9.808  11.217 18.904 7.207  0.474  1.621  HN1  MLE 137 
EOV HN23 H64  H 0 0 N N N 11.307 12.114 18.486 7.389  -1.235 2.083  HN2  MLE 138 
EOV HN33 H65  H 0 0 N N N 11.278 10.320 18.394 8.635  -0.444 1.088  HN3  MLE 139 
EOV HA6  H66  H 0 1 N N N 10.861 11.903 22.176 6.776  -2.257 -1.545 HA   MLE 140 
EOV HB22 H67  H 0 0 N N N 10.845 13.703 19.679 9.153  -1.905 -0.888 HB2  MLE 141 
EOV HB32 H68  H 0 0 N N N 10.679 14.243 21.404 8.818  -2.670 0.684  HB3  MLE 142 
EOV HG4  H69  H 0 1 N N N 13.120 12.751 20.347 8.095  -4.744 -0.522 HG   MLE 143 
EOV HD17 H70  H 0 0 N N N 13.325 15.666 20.871 8.553  -4.954 -2.923 HD11 MLE 144 
EOV HD18 H71  H 0 0 N N N 14.166 14.621 19.676 7.455  -3.580 -2.648 HD12 MLE 145 
EOV HD19 H72  H 0 0 N N N 12.484 15.170 19.363 9.180  -3.289 -2.974 HD13 MLE 146 
EOV HD26 H73  H 0 0 N N N 14.131 13.631 22.396 10.424 -4.497 0.292  HD21 MLE 147 
EOV HD27 H74  H 0 0 N N N 12.622 14.530 22.776 10.372 -5.433 -1.221 HD22 MLE 148 
EOV HD28 H75  H 0 0 N N N 12.625 12.733 22.787 10.880 -3.728 -1.247 HD23 MLE 149 
EOV H2   H77  H 0 1 N N N 8.957  14.003 21.393 4.743  -3.343 -1.147 H    ALA 150 
EOV HA7  H79  H 0 1 N N N 6.606  12.257 21.545 4.743  -5.047 1.286  HA   ALA 151 
EOV HB11 H80  H 0 0 N N N 6.346  14.001 23.064 2.654  -2.882 0.797  HB1  ALA 152 
EOV HB23 H81  H 0 0 N N N 7.191  15.188 22.013 2.622  -4.083 2.110  HB2  ALA 153 
EOV HB33 H82  H 0 0 N N N 5.503  14.699 21.640 3.901  -2.845 2.066  HB3  ALA 154 
EOV H3   H84  H 0 1 N N N 4.663  12.821 20.292 1.865  -5.638 1.164  H    DAL 155 
EOV HA8  H86  H 0 1 N N N 5.068  14.039 17.645 0.738  -7.133 -0.500 HA   DAL 156 
EOV HB12 H87  H 0 0 N N N 2.883  13.555 19.425 2.121  -6.451 -2.440 HB1  DAL 157 
EOV HB24 H88  H 0 0 N N N 2.889  14.438 17.861 0.385  -6.216 -2.756 HB2  DAL 158 
EOV HB34 H89  H 0 0 N N N 2.561  12.672 17.895 1.415  -4.818 -2.366 HB3  DAL 159 
EOV HN14 H92  H 0 0 N N N 4.889  14.102 15.897 -0.880 -7.734 -0.498 HN1  MLE 160 
EOV HN24 H93  H 0 0 N N N 5.786  13.232 14.607 -1.875 -7.662 0.976  HN2  MLE 161 
EOV HN34 H94  H 0 0 N N N 3.993  13.146 14.670 -2.619 -7.372 -0.615 HN3  MLE 162 
EOV HA9  H95  H 0 1 N N N 5.373  9.973  16.019 -3.167 -5.553 1.237  HA   MLE 163 
EOV HB25 H96  H 0 0 N N N 3.742  11.452 13.905 -0.867 -3.569 1.445  HB2  MLE 164 
EOV HB35 H97  H 0 0 N N N 4.258  9.694  13.783 -2.449 -3.316 2.221  HB3  MLE 165 
EOV HG5  H98  H 0 1 N N N 2.464  10.895 15.939 -2.172 -5.585 3.322  HG   MLE 166 
EOV HD1A H99  H 0 0 N N N 0.668  9.760  14.840 0.207  -6.437 3.411  HD11 MLE 167 
EOV HD1B H100 H 0 0 N N N 1.555  10.644 13.553 -0.550 -6.583 1.806  HD12 MLE 168 
EOV HD1C H101 H 0 0 N N N 1.797  8.876  13.758 0.615  -5.276 2.124  HD13 MLE 169 
EOV HD29 H102 H 0 0 N N N 3.099  7.968  15.366 -1.670 -3.471 4.516  HD21 MLE 170 
EOV HD2A H103 H 0 0 N N N 3.981  8.948  16.585 -0.555 -4.766 5.014  HD22 MLE 171 
EOV HD2B H104 H 0 0 N N N 2.217  8.661  16.768 -0.008 -3.507 3.881  HD23 MLE 172 
EOV HN15 H107 H 0 0 N N N 7.799  9.054  16.525 -4.559 -4.456 1.800  HN1  MLE 173 
EOV HN25 H108 H 0 0 N N N 8.694  10.555 16.942 -5.503 -2.975 1.508  HN2  MLE 174 
EOV HN35 H109 H 0 0 N N N 6.905  10.501 17.101 -6.032 -4.521 0.803  HN3  MLE 175 
EOV HAA  H110 H 0 1 N N N 8.728  10.954 13.428 -4.437 -3.158 -2.174 HA   MLE 176 
EOV HB26 H111 H 0 0 N N N 9.899  11.385 16.239 -6.942 -3.218 -0.450 HB2  MLE 177 
EOV HB36 H112 H 0 0 N N N 10.731 11.766 14.594 -6.920 -2.786 -2.177 HB3  MLE 178 
EOV HG6  H113 H 0 1 N N N 8.361  13.227 15.760 -5.898 -5.426 -1.040 HG   MLE 179 
EOV HD1D H114 H 0 0 N N N 11.223 14.226 15.430 -8.488 -4.764 -2.512 HD11 MLE 180 
EOV HD1E H115 H 0 0 N N N 9.871  14.977 16.342 -7.947 -6.394 -2.045 HD12 MLE 181 
EOV HD1F H116 H 0 0 N N N 10.641 13.474 16.953 -8.354 -5.199 -0.791 HD13 MLE 182 
EOV HD2C H117 H 0 0 N N N 9.141  14.854 13.899 -5.885 -6.104 -3.425 HD21 MLE 183 
EOV HD2D H118 H 0 0 N N N 10.034 13.446 13.232 -6.425 -4.474 -3.891 HD22 MLE 184 
EOV HD2E H119 H 0 0 N N N 8.247  13.376 13.406 -4.822 -4.702 -3.153 HD23 MLE 185 
EOV HN16 H122 H 0 0 N N N 11.215 11.231 13.069 -5.268 -1.569 -3.531 HN1  MVA 186 
EOV HN26 H123 H 0 0 N N N 12.059 10.007 12.061 -6.816 -0.697 -3.414 HN2  MVA 187 
EOV HN36 H124 H 0 0 N N N 10.370 10.479 11.674 -5.304 0.205  -3.675 HN3  MVA 188 
EOV HAB  H125 H 0 1 N N N 11.044 7.341  13.984 -6.837 1.154  -1.667 HA   MVA 189 
EOV HB4  H126 H 0 1 N N N 11.743 7.886  11.047 -6.358 -0.418 0.889  HB   MVA 190 
EOV HG15 H127 H 0 0 N N N 11.871 5.493  10.909 -8.282 1.814  0.104  HG11 MVA 191 
EOV HG16 H128 H 0 0 N N N 12.710 5.927  12.437 -8.433 0.849  1.592  HG12 MVA 192 
EOV HG17 H129 H 0 0 N N N 11.032 5.285  12.483 -7.005 1.883  1.342  HG13 MVA 193 
EOV HG25 H130 H 0 0 N N N 9.087  7.264  12.304 -7.524 -1.756 -0.842 HG21 MVA 194 
EOV HG26 H131 H 0 0 N N N 9.481  8.162  10.799 -8.636 -1.306 0.474  HG22 MVA 195 
EOV HG27 H132 H 0 0 N N N 9.529  6.366  10.813 -8.693 -0.434 -1.077 HG23 MVA 196 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
EOV N    CN   SING N N 1   
EOV N    CA   SING N N 2   
EOV CN   HN1  SING N N 3   
EOV CN   HN2  SING N N 4   
EOV CN   HN3  SING N N 5   
EOV CA   C    SING N N 6   
EOV CA   CB   SING N N 7   
EOV CA   HA   SING N N 8   
EOV C    O    DOUB N N 9   
EOV CB   OG1  SING N N 10  
EOV CB   CG2  SING N N 11  
EOV CB   HB   SING N N 12  
EOV OG1  HG1  SING N N 13  
EOV CG2  CD1  SING N N 14  
EOV CG2  CD2  SING N N 15  
EOV CG2  HG2  SING N N 16  
EOV CD1  HD11 SING N N 17  
EOV CD1  HD12 SING N N 18  
EOV CD1  HD13 SING N N 19  
EOV CD2  CE   SING N N 20  
EOV CD2  HD22 SING N N 21  
EOV CD2  HD23 SING N N 22  
EOV CE   CZ   DOUB N N 23  
EOV CE   HE   SING N N 24  
EOV CZ   CH   SING N E 25  
EOV CZ   HZ   SING N N 26  
EOV CH   HH1  SING N N 27  
EOV CH   HH2  SING N N 28  
EOV CH   HH3  SING N N 29  
EOV N1   CA1  SING N N 30  
EOV N1   H    SING N N 31  
EOV CA1  C1   SING N N 32  
EOV CA1  CB1  SING N N 33  
EOV CA1  HA1  SING N N 34  
EOV C1   O1   DOUB N N 35  
EOV CB1  CG   SING N N 36  
EOV CB1  HB3  SING N N 37  
EOV CB1  HB2  SING N N 38  
EOV CG   HG11 SING N N 39  
EOV CG   HG3  SING N N 40  
EOV CG   HG21 SING N N 41  
EOV N2   CA2  SING N N 42  
EOV N2   CN1  SING N N 43  
EOV CA2  C2   SING N N 44  
EOV CA2  HA2  SING N N 45  
EOV CA2  HA3  SING N N 46  
EOV C2   O2   DOUB N N 47  
EOV CN1  HN11 SING N N 48  
EOV CN1  HN21 SING N N 49  
EOV CN1  HN31 SING N N 50  
EOV N3   CN2  SING N N 51  
EOV N3   CA3  SING N N 52  
EOV CN2  HN12 SING N N 53  
EOV CN2  HN22 SING N N 54  
EOV CN2  HN32 SING N N 55  
EOV CA3  CB2  SING N N 56  
EOV CA3  C3   SING N N 57  
EOV CA3  HA4  SING N N 58  
EOV CB2  CG1  SING N N 59  
EOV CB2  HB21 SING N N 60  
EOV CB2  HB31 SING N N 61  
EOV CG1  CD11 SING N N 62  
EOV CG1  CD21 SING N N 63  
EOV CG1  HG   SING N N 64  
EOV CD11 HD14 SING N N 65  
EOV CD11 HD15 SING N N 66  
EOV CD11 HD16 SING N N 67  
EOV CD21 HD21 SING N N 68  
EOV CD21 HD24 SING N N 69  
EOV CD21 HD25 SING N N 70  
EOV C3   O3   DOUB N N 71  
EOV N4   CA4  SING N N 72  
EOV N4   H1   SING N N 73  
EOV CA4  C4   SING N N 74  
EOV CA4  CB3  SING N N 75  
EOV CA4  HA5  SING N N 76  
EOV C4   O4   DOUB N N 77  
EOV CB3  CG11 SING N N 78  
EOV CB3  CG21 SING N N 79  
EOV CB3  HB1  SING N N 80  
EOV CG11 HG12 SING N N 81  
EOV CG11 HG13 SING N N 82  
EOV CG11 HG14 SING N N 83  
EOV CG21 HG22 SING N N 84  
EOV CG21 HG23 SING N N 85  
EOV CG21 HG24 SING N N 86  
EOV N5   CN3  SING N N 87  
EOV N5   CA5  SING N N 88  
EOV CN3  HN13 SING N N 89  
EOV CN3  HN23 SING N N 90  
EOV CN3  HN33 SING N N 91  
EOV CA5  CB4  SING N N 92  
EOV CA5  C5   SING N N 93  
EOV CA5  HA6  SING N N 94  
EOV CB4  CG3  SING N N 95  
EOV CB4  HB22 SING N N 96  
EOV CB4  HB32 SING N N 97  
EOV CG3  CD12 SING N N 98  
EOV CG3  CD22 SING N N 99  
EOV CG3  HG4  SING N N 100 
EOV CD12 HD17 SING N N 101 
EOV CD12 HD18 SING N N 102 
EOV CD12 HD19 SING N N 103 
EOV CD22 HD26 SING N N 104 
EOV CD22 HD27 SING N N 105 
EOV CD22 HD28 SING N N 106 
EOV C5   O5   DOUB N N 107 
EOV N6   CA6  SING N N 108 
EOV N6   H2   SING N N 109 
EOV CA6  C6   SING N N 110 
EOV CA6  CB5  SING N N 111 
EOV CA6  HA7  SING N N 112 
EOV C6   O6   DOUB N N 113 
EOV CB5  HB11 SING N N 114 
EOV CB5  HB23 SING N N 115 
EOV CB5  HB33 SING N N 116 
EOV N7   CA7  SING N N 117 
EOV N7   H3   SING N N 118 
EOV CA7  CB6  SING N N 119 
EOV CA7  C7   SING N N 120 
EOV CA7  HA8  SING N N 121 
EOV CB6  HB12 SING N N 122 
EOV CB6  HB24 SING N N 123 
EOV CB6  HB34 SING N N 124 
EOV C7   O7   DOUB N N 125 
EOV N8   CN4  SING N N 126 
EOV N8   CA8  SING N N 127 
EOV CN4  HN14 SING N N 128 
EOV CN4  HN24 SING N N 129 
EOV CN4  HN34 SING N N 130 
EOV CA8  CB7  SING N N 131 
EOV CA8  C8   SING N N 132 
EOV CA8  HA9  SING N N 133 
EOV CB7  CG4  SING N N 134 
EOV CB7  HB25 SING N N 135 
EOV CB7  HB35 SING N N 136 
EOV CG4  CD13 SING N N 137 
EOV CG4  CD23 SING N N 138 
EOV CG4  HG5  SING N N 139 
EOV CD13 HD1A SING N N 140 
EOV CD13 HD1B SING N N 141 
EOV CD13 HD1C SING N N 142 
EOV CD23 HD29 SING N N 143 
EOV CD23 HD2A SING N N 144 
EOV CD23 HD2B SING N N 145 
EOV C8   O8   DOUB N N 146 
EOV N9   CN5  SING N N 147 
EOV N9   CA9  SING N N 148 
EOV CN5  HN15 SING N N 149 
EOV CN5  HN25 SING N N 150 
EOV CN5  HN35 SING N N 151 
EOV CA9  CB8  SING N N 152 
EOV CA9  C9   SING N N 153 
EOV CA9  HAA  SING N N 154 
EOV CB8  CG5  SING N N 155 
EOV CB8  HB26 SING N N 156 
EOV CB8  HB36 SING N N 157 
EOV CG5  CD14 SING N N 158 
EOV CG5  CD24 SING N N 159 
EOV CG5  HG6  SING N N 160 
EOV CD14 HD1D SING N N 161 
EOV CD14 HD1E SING N N 162 
EOV CD14 HD1F SING N N 163 
EOV CD24 HD2C SING N N 164 
EOV CD24 HD2D SING N N 165 
EOV CD24 HD2E SING N N 166 
EOV C9   O9   DOUB N N 167 
EOV NA   CN6  SING N N 168 
EOV NA   CAA  SING N N 169 
EOV CN6  HN16 SING N N 170 
EOV CN6  HN26 SING N N 171 
EOV CN6  HN36 SING N N 172 
EOV CAA  CB9  SING N N 173 
EOV CAA  CC   SING N N 174 
EOV CAA  HAB  SING N N 175 
EOV CB9  CG12 SING N N 176 
EOV CB9  CG22 SING N N 177 
EOV CB9  HB4  SING N N 178 
EOV CG12 HG15 SING N N 179 
EOV CG12 HG16 SING N N 180 
EOV CG12 HG17 SING N N 181 
EOV CG22 HG25 SING N N 182 
EOV CG22 HG26 SING N N 183 
EOV CG22 HG27 SING N N 184 
EOV CC   OA   DOUB N N 185 
EOV N    CC   SING N N 186 
EOV C    N1   SING N N 187 
EOV C1   N2   SING N N 188 
EOV C2   N3   SING N N 189 
EOV C3   N4   SING N N 190 
EOV C4   N5   SING N N 191 
EOV C5   N6   SING N N 192 
EOV C6   N7   SING N N 193 
EOV C7   N8   SING N N 194 
EOV C8   N9   SING N N 195 
EOV C9   NA   SING N N 196 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
EOV SMILES           ACDLabs              10.04 O=C1NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C(C(=O)NC(C(=O)N(C)CC(=O)N(C)C1CC(C)C)CC)C(O)C(C)C/C=C/C)C)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C 
EOV InChI            InChI                1.02b 
;InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1/f/h63-66H
;
EOV InChIKey         InChI                1.02b PMATZTZNYRCHOR-HXPUBHAIDY 
EOV SMILES_CANONICAL CACTVS               3.341 
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 
EOV SMILES           CACTVS               3.341 CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 
EOV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C 
EOV SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
EOV "SYSTEMATIC NAME" ACDLabs              10.04 
;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
;
EOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
;
# 
