data_X9A
# 
_chem_comp.id                                    X9A 
_chem_comp.name                                  
amino[(3-{(2Z,5S,6S,9R,12S,13R,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-9-yl}propyl)amino]methaniminium 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H61 N8 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-10-15 
_chem_comp.pdbx_modified_date                    2008-10-31 
_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                        825.971 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X9A 
_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        3E7A 
_chem_comp.pdbx_subcomponent_list                "ACB ARG MFD GLU MDH" 
_chem_comp.pdbx_processing_site                  ? 
# 
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 
X9A C1    C1  C 0 1 N N N 12.580 -38.356 10.314 -2.264 -0.776 2.898  C1    ACB 1   
X9A O1    O1  O 0 1 N N N 13.484 -37.645 9.825  -1.469 -0.602 2.004  O1    ACB 2   
X9A O2    O2  O 0 1 N N N 11.445 -37.889 10.614 -2.289 0.062  3.946  O2    ACB 3   
X9A C2    C2  C 0 1 N N R 12.864 -39.822 10.566 -3.231 -1.930 2.832  C2    ACB 4   
X9A N2    N1  N 0 1 N N N 11.639 -40.608 10.611 -2.767 -2.970 1.901  N2    ACB 5   
X9A C3    C3  C 0 1 N N S 13.635 -39.999 11.883 -4.595 -1.410 2.363  C3    ACB 6   
X9A C     C4  C 0 1 N N N 12.796 -39.566 13.055 -4.490 -0.914 0.944  C     ACB 7   
X9A O     O3  O 0 1 N N N 11.744 -40.156 13.292 -4.395 -1.694 0.021  O     ACB 8   
X9A C4    C5  C 0 1 N N N 14.076 -41.453 12.082 -5.635 -2.527 2.450  C4    ACB 9   
X9A N     N2  N 0 1 N N N 13.229 -38.521 13.763 -4.514 0.437  0.718  N     ARG 10  
X9A CA    C6  C 0 1 N N S 12.464 -37.902 14.832 -4.219 0.852  -0.675 CA    ARG 11  
X9A C5    C7  C 0 1 N N N 11.918 -36.535 14.477 -2.762 0.530  -0.950 C     ARG 12  
X9A O3    O5  O 0 1 N N N 11.005 -36.107 15.171 -2.143 -0.007 -0.054 O     ARG 13  
X9A CB    C8  C 0 1 N N N 13.311 -37.805 16.099 -4.445 2.358  -0.817 CB    ARG 14  
X9A CG    C9  C 0 1 N N N 13.398 -39.179 16.775 -5.927 2.673  -0.606 CG    ARG 15  
X9A CD    C10 C 0 1 N N N 14.753 -39.404 17.433 -6.154 4.179  -0.748 CD    ARG 16  
X9A NE    N3  N 0 1 N N N 15.810 -39.425 16.440 -7.573 4.481  -0.546 NE    ARG 17  
X9A CZ    C11 C 0 1 N N N 16.001 -40.456 15.616 -8.016 5.773  -0.627 CZ    ARG 18  
X9A NH1   N4  N 0 1 N N N 16.906 -40.332 14.647 -7.156 6.756  -0.888 NH1   ARG 19  
X9A NH2   N5  N 1 1 N N N 15.275 -41.572 15.748 -9.306 6.047  -0.443 NH2   ARG 20  
X9A N3    N6  N 0 1 N N N 12.432 -35.866 13.432 -2.242 0.826  -2.163 N3    MFD 21  
X9A C21   C12 C 0 1 N N S 10.916 -34.728 11.887 -0.668 -0.794 -3.129 C2    MFD 22  
X9A C11   C13 C 0 1 N N N 9.696  -35.364 12.513 0.751  -1.298 -3.068 C1    MFD 23  
X9A O11   O7  O 0 1 N N N 8.949  -34.654 13.167 1.685  -0.523 -3.093 O1    MFD 24  
X9A C31   C14 C 0 1 N N S 11.981 -34.549 12.982 -0.828 0.581  -2.494 C3    MFD 25  
X9A CM2   C15 C 0 1 N N N 10.535 -33.390 11.231 -1.603 -1.807 -2.462 CM2   MFD 26  
X9A C7    C16 C 0 1 N N N 15.316 -31.064 13.666 2.749  2.939  -0.166 C7    MFD 27  
X9A C6    C17 C 0 1 N N N 14.844 -31.968 12.778 1.850  1.960  -0.158 C6    MFD 28  
X9A C51   C18 C 0 1 N N N 13.693 -32.786 13.221 0.968  1.762  -1.319 C5    MFD 29  
X9A C41   C19 C 0 1 N N N 13.146 -33.732 12.464 0.070  0.783  -1.311 C4    MFD 30  
X9A "C'"  C20 C 0 1 N N N 15.104 -28.298 12.452 5.855  3.128  2.060  "C'"  MFD 31  
X9A C9    C21 C 0 1 N N S 16.141 -28.683 13.507 5.044  2.984  0.770  C9    MFD 32  
X9A C8    C22 C 0 1 N N S 16.496 -30.163 13.400 3.563  3.224  1.070  C8    MFD 33  
X9A "C4'" C23 C 0 1 Y N N 13.924 -24.146 12.595 9.935  2.118  1.298  "C4'" MFD 34  
X9A "C3'" C24 C 0 1 Y N N 14.664 -24.625 11.523 9.507  3.423  1.148  "C3'" MFD 35  
X9A "C2'" C25 C 0 1 Y N N 15.041 -25.968 11.482 8.186  3.750  1.394  "C2'" MFD 36  
X9A "C1'" C26 C 0 1 Y N N 14.700 -26.835 12.518 7.294  2.772  1.791  "C1'" MFD 37  
X9A "C6'" C27 C 0 1 Y N N 13.963 -26.344 13.589 7.723  1.466  1.941  "C6'" MFD 38  
X9A "C5'" C28 C 0 1 Y N N 13.580 -25.006 13.629 9.043  1.139  1.695  "C5'" MFD 39  
X9A O9    O9  O 0 1 N N N 17.342 -27.935 13.301 5.498  3.942  -0.188 O9    MFD 40  
X9A CM9   C29 C 0 1 N N N 17.546 -26.988 14.357 5.465  3.474  -1.538 CM9   MFD 41  
X9A CM8   C30 C 0 1 N N N 17.593 -30.523 14.404 3.358  4.681  1.491  CM8   MFD 42  
X9A CM6   C31 C 0 1 N N N 15.450 -32.195 11.413 1.735  1.052  1.039  CM6   MFD 43  
X9A N1    N7  N 0 1 N N N 9.471  -36.671 12.370 0.967  -2.641 -3.061 N     GLU 44  
X9A CA1   C32 C 0 1 N N R 8.285  -37.300 12.961 2.221  -3.189 -2.526 CA    GLU 45  
X9A CC    C33 C 0 1 N N N 7.000  -36.996 12.218 3.404  -2.772 -3.352 C     GLU 46  
X9A O4    O10 O 0 1 N N N 5.940  -36.820 12.871 3.324  -1.810 -4.080 O     GLU 47  
X9A CB1   C34 C 0 1 N N N 8.436  -38.825 13.109 2.399  -2.749 -1.073 CB    GLU 48  
X9A CG1   C35 C 0 1 N N N 8.554  -39.589 11.797 2.167  -3.948 -0.146 CG    GLU 49  
X9A CD1   C36 C 0 1 N N N 8.768  -41.072 12.066 0.806  -3.841 0.488  CD    GLU 50  
X9A OE1   O11 O 0 1 N N N 8.494  -41.504 13.184 0.345  -2.734 0.710  OE1   GLU 51  
X9A OXT   O13 O 0 1 N Y N 7.028  -36.929 10.980 4.550  -3.467 -3.283 OXT   GLU 52  
X9A N4    N8  N 0 1 N N N 9.232  -41.869 11.095 0.094  -4.960 0.794  N     MDH 53  
X9A CM    C37 C 0 1 N N N 9.454  -43.286 11.358 0.628  -6.319 0.610  CM    MDH 54  
X9A CA2   C38 C 0 1 N N N 9.493  -41.362 9.862  -1.208 -4.759 1.306  CA    MDH 55  
X9A CE    C39 C 0 1 N N N 10.804 -40.738 9.590  -1.567 -3.568 2.092  C     MDH 56  
X9A O5    O14 O 0 1 N N N 11.111 -40.304 8.483  -0.779 -3.161 2.932  O     MDH 57  
X9A CB2   C40 C 0 1 N N N 8.536  -41.443 8.917  -2.149 -5.695 1.076  CB    MDH 58  
X9A CG2   C41 C 0 1 N N N 7.196  -42.089 9.195  -1.853 -6.852 0.157  CG    MDH 59  
X9A HO2   H1  H 0 1 N N N 11.419 -36.962 10.409 -1.652 0.789  3.942  HO2   ACB 60  
X9A H2    H2  H 0 1 N Y N 13.476 -40.186 9.728  -3.351 -2.359 3.831  H2    ACB 61  
X9A HN22  H4  H 0 0 N N N 11.414 -41.078 11.464 -3.313 -3.229 1.128  HN22  ACB 62  
X9A H3    H5  H 0 1 N N N 14.532 -39.365 11.823 -4.900 -0.585 3.007  H3    ACB 63  
X9A H41   H6  H 0 1 N N N 14.182 -41.942 11.102 -5.716 -2.868 3.482  H41   ACB 64  
X9A H42   H7  H 0 1 N N N 15.042 -41.474 12.608 -6.601 -2.150 2.115  H42   ACB 65  
X9A H43   H8  H 0 1 N N N 13.321 -41.986 12.678 -5.329 -3.359 1.815  H43   ACB 66  
X9A H     H10 H 0 1 N N N 14.129 -38.143 13.546 -4.721 1.078  1.417  H     ARG 67  
X9A HA    H12 H 0 1 N N N 11.594 -38.554 15.002 -4.848 0.312  -1.373 HA    ARG 68  
X9A HB2   H13 H 0 1 N N N 14.323 -37.464 15.835 -3.851 2.886  -0.072 HB2   ARG 69  
X9A HB3   H14 H 0 1 N N N 12.846 -37.089 16.792 -4.144 2.678  -1.815 HB3   ARG 70  
X9A HG2   H15 H 0 1 N N N 12.617 -39.242 17.547 -6.521 2.144  -1.352 HG2   ARG 71  
X9A HG3   H16 H 0 1 N N N 13.261 -39.950 16.002 -6.228 2.353  0.391  HG3   ARG 72  
X9A HD2   H17 H 0 1 N N N 14.946 -38.588 18.145 -5.560 4.708  -0.003 HD2   ARG 73  
X9A HD3   H18 H 0 1 N N N 14.737 -40.373 17.953 -5.853 4.499  -1.746 HD3   ARG 74  
X9A HE    H19 H 0 1 N N N 16.420 -38.635 16.371 -8.199 3.765  -0.356 HE    ARG 75  
X9A HH11  H20 H 0 0 N N N 16.950 -41.171 14.105 -6.217 6.556  -1.022 HH11  ARG 76  
X9A HH12  H21 H 0 0 N N N 17.462 -39.517 14.485 -7.470 7.672  -0.945 HH12  ARG 77  
X9A HH21  H22 H 0 0 N N N 14.641 -41.484 16.516 -9.620 6.963  -0.500 HH21  ARG 78  
X9A HH22  H23 H 0 0 N N N 15.355 -42.378 15.162 -9.932 5.331  -0.252 HH22  ARG 79  
X9A HN32  H26 H 0 0 N N N 13.177 -36.299 12.925 -2.829 1.218  -2.855 HN32  MFD 80  
X9A H21   H27 H 0 1 N N N 11.327 -35.369 11.093 -0.955 -0.716 -4.190 H2    MFD 81  
X9A H31   H29 H 0 1 N N N 11.542 -34.006 13.832 -0.539 1.334  -3.256 H3    MFD 82  
X9A HM21  H30 H 0 0 N N N 10.444 -32.614 12.005 -1.311 -1.940 -1.421 HM21  MFD 83  
X9A HM22  H31 H 0 0 N N N 11.314 -33.100 10.511 -2.628 -1.439 -2.508 HM22  MFD 84  
X9A HM23  H32 H 0 0 N N N 9.574  -33.499 10.707 -1.536 -2.761 -2.984 HM23  MFD 85  
X9A H7    H33 H 0 1 N N N 14.819 -30.982 14.621 2.895  3.531  -1.057 H7    MFD 86  
X9A H5    H34 H 0 1 N N N 13.279 -32.607 14.202 1.051  2.412  -2.177 H5    MFD 87  
X9A H4    H35 H 0 1 N N N 13.535 -33.919 11.474 -0.012 0.132  -0.453 H4    MFD 88  
X9A "H'1" H36 H 0 1 N N N 15.534 -28.492 11.459 5.796  4.158  2.413  "H'1" MFD 89  
X9A "H'2" H37 H 0 1 N N N 14.202 -28.898 12.642 5.451  2.459  2.820  "H'2" MFD 90  
X9A H9    H38 H 0 1 N N N 15.710 -28.470 14.496 5.175  1.979  0.369  H9    MFD 91  
X9A H8    H39 H 0 1 N N N 16.837 -30.320 12.366 3.244  2.564  1.876  H8    MFD 92  
X9A "H4'" H40 H 0 1 N N N 13.618 -23.111 12.625 10.965 1.861  1.101  "H4'" MFD 93  
X9A "H3'" H41 H 0 1 N N N 14.948 -23.959 10.721 10.203 4.188  0.838  "H3'" MFD 94  
X9A "H2'" H42 H 0 1 N N N 15.603 -26.339 10.638 7.852  4.771  1.277  "H2'" MFD 95  
X9A "H6'" H43 H 0 1 N N N 13.685 -27.005 14.396 7.026  0.701  2.252  "H6'" MFD 96  
X9A "H5'" H44 H 0 1 N N N 13.012 -24.635 14.469 9.378  0.119  1.812  "H5'" MFD 97  
X9A HM91  H45 H 0 0 N N N 17.598 -27.517 15.320 5.901  4.228  -2.194 HM91  MFD 98  
X9A HM92  H46 H 0 0 N N N 18.487 -26.445 14.186 6.038  2.550  -1.616 HM92  MFD 99  
X9A HM93  H47 H 0 0 N N N 16.709 -26.275 14.376 4.433  3.289  -1.833 HM93  MFD 100 
X9A HM81  H48 H 0 0 N N N 18.556 -30.609 13.880 3.678  5.341  0.685  HM81  MFD 101 
X9A HM82  H49 H 0 0 N N N 17.662 -29.736 15.170 2.303  4.852  1.704  HM82  MFD 102 
X9A HM83  H50 H 0 0 N N N 17.350 -31.482 14.884 3.947  4.887  2.385  HM83  MFD 103 
X9A HM61  H51 H 0 0 N N N 14.650 -32.250 10.660 1.038  1.484  1.757  HM61  MFD 104 
X9A HM62  H52 H 0 0 N N N 16.126 -31.362 11.169 1.371  0.076  0.721  HM62  MFD 105 
X9A HM63  H53 H 0 0 N N N 16.016 -33.138 11.416 2.714  0.941  1.506  HM63  MFD 106 
X9A H1    H54 H 0 1 N N N 10.120 -37.230 11.853 0.300  -3.251 -3.442 H     GLU 107 
X9A HA1   H56 H 0 1 N N N 8.212  -36.847 13.961 2.153  -4.288 -2.547 HA    GLU 108 
X9A HB21  H57 H 0 0 N N N 9.350  -39.015 13.690 3.414  -2.377 -0.927 HB2   GLU 109 
X9A HB31  H58 H 0 0 N N N 7.517  -39.183 13.596 1.687  -1.962 -0.834 HB3   GLU 110 
X9A HG21  H59 H 0 0 N N N 7.629  -39.457 11.217 2.252  -4.860 -0.736 HG2   GLU 111 
X9A HG31  H60 H 0 0 N N N 9.414  -39.200 11.232 2.930  -3.951 0.635  HG3   GLU 112 
X9A HXT   H62 H 0 1 N Y N 6.158  -36.734 10.653 5.284  -3.160 -3.833 HXT   GLU 113 
X9A HM1   H64 H 0 1 N N N 9.510  -43.832 10.405 1.717  -6.290 0.646  HM1   MDH 114 
X9A HM2   H65 H 0 1 N N N 10.398 -43.413 11.909 0.256  -6.967 1.404  HM2   MDH 115 
X9A HM3   H66 H 0 1 N N N 8.622  -43.682 11.959 0.307  -6.708 -0.357 HM3   MDH 116 
X9A HB    H68 H 0 1 N N N 8.730  -41.036 7.936  -3.116 -5.616 1.551  HB    MDH 117 
X9A HG1   H69 H 0 1 N N N 7.082  -42.246 10.278 -1.039 -7.447 0.573  HG1   MDH 118 
X9A HG22  H70 H 0 0 N N N 6.391  -41.433 8.832  -2.743 -7.474 0.057  HG2   MDH 119 
X9A HG32  H71 H 0 0 N N N 7.142  -43.058 8.677  -1.562 -6.473 -0.822 HG3   MDH 120 
# 
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 
X9A C1    O1    DOUB N N 1   
X9A C1    O2    SING N N 2   
X9A C1    C2    SING N N 3   
X9A O2    HO2   SING N N 4   
X9A C2    N2    SING N N 5   
X9A C2    C3    SING N N 6   
X9A C2    H2    SING N N 7   
X9A N2    HN22  SING N N 8   
X9A C3    C     SING N N 9   
X9A C3    C4    SING N N 10  
X9A C3    H3    SING N N 11  
X9A C     O     DOUB N N 12  
X9A C4    H41   SING N N 13  
X9A C4    H42   SING N N 14  
X9A C4    H43   SING N N 15  
X9A N     CA    SING N N 16  
X9A N     H     SING N N 17  
X9A CA    C5    SING N N 18  
X9A CA    CB    SING N N 19  
X9A CA    HA    SING N N 20  
X9A C5    O3    DOUB N N 21  
X9A CB    CG    SING N N 22  
X9A CB    HB2   SING N N 23  
X9A CB    HB3   SING N N 24  
X9A CG    CD    SING N N 25  
X9A CG    HG2   SING N N 26  
X9A CG    HG3   SING N N 27  
X9A CD    NE    SING N N 28  
X9A CD    HD2   SING N N 29  
X9A CD    HD3   SING N N 30  
X9A NE    CZ    SING N N 31  
X9A NE    HE    SING N N 32  
X9A CZ    NH1   SING N N 33  
X9A CZ    NH2   DOUB N N 34  
X9A NH1   HH11  SING N N 35  
X9A NH1   HH12  SING N N 36  
X9A NH2   HH21  SING N N 37  
X9A NH2   HH22  SING N N 38  
X9A N3    C31   SING N N 39  
X9A N3    HN32  SING N N 40  
X9A C21   C11   SING N N 41  
X9A C21   C31   SING N N 42  
X9A C21   CM2   SING N N 43  
X9A C21   H21   SING N N 44  
X9A C11   O11   DOUB N N 45  
X9A C31   C41   SING N N 46  
X9A C31   H31   SING N N 47  
X9A CM2   HM21  SING N N 48  
X9A CM2   HM22  SING N N 49  
X9A CM2   HM23  SING N N 50  
X9A C7    C6    DOUB N N 51  
X9A C7    C8    SING N N 52  
X9A C7    H7    SING N N 53  
X9A C6    C51   SING N N 54  
X9A C6    CM6   SING N E 55  
X9A C51   C41   DOUB N N 56  
X9A C51   H5    SING N N 57  
X9A C41   H4    SING N N 58  
X9A "C'"  C9    SING N N 59  
X9A "C'"  "C1'" SING N E 60  
X9A "C'"  "H'1" SING N N 61  
X9A "C'"  "H'2" SING N N 62  
X9A C9    C8    SING N N 63  
X9A C9    O9    SING N N 64  
X9A C9    H9    SING N N 65  
X9A C8    CM8   SING N N 66  
X9A C8    H8    SING N N 67  
X9A "C4'" "C3'" DOUB N N 68  
X9A "C4'" "C5'" SING N N 69  
X9A "C4'" "H4'" SING N N 70  
X9A "C3'" "C2'" SING N N 71  
X9A "C3'" "H3'" SING Y N 72  
X9A "C2'" "C1'" DOUB Y N 73  
X9A "C2'" "H2'" SING N N 74  
X9A "C1'" "C6'" SING Y N 75  
X9A "C6'" "C5'" DOUB N N 76  
X9A "C6'" "H6'" SING Y N 77  
X9A "C5'" "H5'" SING N N 78  
X9A O9    CM9   SING Y N 79  
X9A CM9   HM91  SING Y N 80  
X9A CM9   HM92  SING N N 81  
X9A CM9   HM93  SING N N 82  
X9A CM8   HM81  SING N N 83  
X9A CM8   HM82  SING N N 84  
X9A CM8   HM83  SING N N 85  
X9A CM6   HM61  SING N N 86  
X9A CM6   HM62  SING N N 87  
X9A CM6   HM63  SING N N 88  
X9A N1    CA1   SING N N 89  
X9A N1    H1    SING N N 90  
X9A CA1   CC    SING N N 91  
X9A CA1   CB1   SING N N 92  
X9A CA1   HA1   SING N N 93  
X9A CC    O4    DOUB N N 94  
X9A CC    OXT   SING N N 95  
X9A CB1   CG1   SING N N 96  
X9A CB1   HB21  SING N N 97  
X9A CB1   HB31  SING N N 98  
X9A CG1   CD1   SING N N 99  
X9A CG1   HG21  SING N N 100 
X9A CG1   HG31  SING N N 101 
X9A CD1   OE1   DOUB N N 102 
X9A OXT   HXT   SING N N 103 
X9A N4    CM    SING N N 104 
X9A N4    CA2   SING N N 105 
X9A CM    HM1   SING N N 106 
X9A CM    HM2   SING N N 107 
X9A CM    HM3   SING N N 108 
X9A CA2   CE    SING N N 109 
X9A CA2   CB2   DOUB N N 110 
X9A CE    O5    DOUB N N 111 
X9A CB2   CG2   SING N N 112 
X9A CB2   HB    SING N N 113 
X9A CG2   HG1   SING N N 114 
X9A CG2   HG22  SING N Z 115 
X9A CG2   HG32  SING N N 116 
X9A N2    CE    SING N N 117 
X9A C     N     SING N N 118 
X9A C5    N3    SING N N 119 
X9A C11   N1    SING N N 120 
X9A CD1   N4    SING N N 121 
# 
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 
X9A SMILES           ACDLabs 10.04 O=C(O)C1NC(=O)C(C(NC(=O)C(NC(=O)C(C)C(C(=O)O)NC(=O)C(=C/C)/N(C(=O)CC1)C)CCCNC(=[NH2+])/N)\C=C\C(=C/C(C)C(OC)Cc2ccccc2)C)C 
X9A InChI            InChI   1.02b 
;InChI=1/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p+1/b17-16-,23-21?,31-8-/t24-,25+,26-,28-,29+,30+,32-,34?/m0/s1/fC41H61N8O10/h44-48,55,57H,42-43H2/q+1
;
X9A InChIKey         InChI   1.02b IXBQSRWSVIBXNC-CLACIXDMDU 
X9A SMILES_CANONICAL CACTVS  3.341 CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@@H](NC(=O)C(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O 
X9A SMILES           CACTVS  3.341 CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](C)[CH](NC(=O)C(=CC)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O 
# 
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 
X9A "SYSTEMATIC NAME" ACDLabs              10.04 
amino[(3-{(2Z,5S,6S,9R,12S,13R,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-9-yl}propyl)amino]methaniminium  
X9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
[amino-[3-[(2Z,5R,6S,9S,12S,13S,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadec-9-yl]propylamino]methylidene]azanium 
# 
