data_MOQ
# 
_chem_comp.id                                    MOQ 
_chem_comp.name                                  MOTUPORIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H63 N5 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-TRIMETHYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-PENTAAZACYCLONONADECANE-5,16-DICARBOXYLIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        773.956 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MOQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BCD 
_chem_comp.pdbx_subcomponent_list                ? 
_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 
MOQ N1   N1   N 0 1 N N N 87.207 54.450 23.777 2.880   2.594  0.835  N1   MOQ 1   
MOQ C1   C1   C 0 1 N N R 86.693 55.706 23.180 3.930   2.841  -0.182 C1   MOQ 2   
MOQ C2   C2   C 0 1 N N N 85.166 55.672 22.897 3.667   4.151  -0.879 C2   MOQ 3   
MOQ O1   O1   O 0 1 N N N 84.794 56.268 21.858 2.945   4.973  -0.367 O1   MOQ 4   
MOQ C3   C3   C 0 1 N N N 87.022 56.923 24.093 5.286   2.897  0.523  C3   MOQ 5   
MOQ C4   C4   C 0 1 N N N 86.194 56.864 25.392 6.381   2.436  -0.441 C4   MOQ 6   
MOQ C5   C5   C 0 1 N N N 86.217 58.052 26.371 6.560   0.944  -0.322 C5   MOQ 7   
MOQ O2   O2   O 0 1 N N N 86.936 59.031 26.140 6.767   0.433  0.758  O2   MOQ 8   
MOQ O3   O3   O 0 1 N N N 84.396 55.089 23.715 4.235   4.404  -2.068 O3   MOQ 9   
MOQ N2   N2   N 0 1 N N N 85.358 57.916 27.424 6.486   0.178  -1.446 N2   MOQ 10  
MOQ C6   C6   C 0 1 N N N 83.974 58.360 27.100 6.223   0.764  -2.763 C6   MOQ 11  
MOQ C7   C7   C 0 1 N N S 85.563 57.216 28.597 6.685   -1.274 -1.265 C7   MOQ 12  
MOQ C8   C8   C 0 1 N N N 86.607 56.105 28.795 5.404   -1.886 -0.761 C8   MOQ 13  
MOQ O4   O4   O 0 1 N N N 86.280 55.145 29.491 4.637   -1.233 -0.085 O4   MOQ 14  
MOQ C9   C9   C 0 1 N N N 84.528 56.647 29.377 7.803   -1.515 -0.249 C9   MOQ 15  
MOQ C10  C10  C 0 1 N N N 83.090 56.953 29.843 8.150   -3.005 -0.217 C10  MOQ 16  
MOQ C11  C11  C 0 1 N N N 88.356 53.838 27.646 3.771   -3.442 0.942  C11  MOQ 17  
MOQ O5   O5   O 0 1 N N N 87.759 54.090 26.563 4.435   -2.558 1.428  O5   MOQ 18  
MOQ O6   O6   O 0 1 N N N 88.651 52.714 28.097 2.957   -4.174 1.719  O6   MOQ 19  
MOQ C12  C12  C 0 1 N N R 88.739 55.046 28.510 3.857   -3.724 -0.536 C12  MOQ 20  
MOQ N3   N3   N 0 1 N N N 87.809 56.172 28.265 5.121   -3.179 -1.073 N3   MOQ 21  
MOQ C13  C13  C 0 1 N N S 90.186 55.436 28.220 2.684   -3.056 -1.254 C13  MOQ 22  
MOQ C14  C14  C 0 1 N N N 90.329 55.948 26.797 1.773   -2.414 -0.239 C14  MOQ 23  
MOQ O7   O7   O 0 1 N N N 89.842 57.017 26.416 2.233   -1.753 0.668  O7   MOQ 24  
MOQ C15  C15  C 0 1 N N N 90.728 56.451 29.240 3.214   -1.986 -2.211 C15  MOQ 25  
MOQ C16  C16  C 0 1 N N S 91.315 55.294 24.618 -0.408  -1.932 0.673  C16  MOQ 26  
MOQ C17  C17  C 0 1 N N N 90.616 54.249 23.672 -0.594  -0.485 0.296  C17  MOQ 27  
MOQ O8   O8   O 0 1 N N N 90.446 54.485 22.472 -0.924  -0.176 -0.829 O8   MOQ 28  
MOQ C18  C18  C 0 1 N N N 92.857 55.233 24.768 0.282   -2.023 2.035  C18  MOQ 29  
MOQ C19  C19  C 0 1 N N N 93.568 56.532 24.381 -0.660  -1.499 3.121  C19  MOQ 30  
MOQ C20  C20  C 0 1 N N N 93.521 53.968 24.240 0.639   -3.482 2.330  C20  MOQ 31  
MOQ N4   N4   N 0 1 N N N 90.981 55.085 26.040 0.427   -2.588 -0.354 N4   MOQ 32  
MOQ C21  C21  C 0 1 N N N 87.437 53.366 23.043 1.617   2.965  0.462  C21  MOQ 33  
MOQ O9   O9   O 0 1 N N N 87.249 53.323 21.839 1.412   3.455  -0.629 O9   MOQ 34  
MOQ C22  C22  C 0 1 N N S 87.982 52.135 23.768 0.485   2.753  1.434  C22  MOQ 35  
MOQ C23  C23  C 0 1 N N N 87.196 50.867 23.339 -0.128  4.104  1.806  C23  MOQ 36  
MOQ C24  C24  C 0 1 N N S 89.511 52.046 23.505 -0.583  1.868  0.789  C24  MOQ 37  
MOQ N5   N5   N 0 1 N N N 90.188 53.126 24.247 -0.381  0.473  1.249  N5   MOQ 38  
MOQ C25  C25  C 0 1 N N N 90.008 50.662 23.922 -1.973  2.354  1.203  C25  MOQ 39  
MOQ C26  C26  C 0 1 N N N 90.922 49.903 23.198 -3.039  1.548  0.459  C26  MOQ 40  
MOQ C27  C27  C 0 1 N N R 91.311 48.629 23.640 -4.429  2.034  0.874  C27  MOQ 41  
MOQ C28  C28  C 0 1 N N N 90.697 48.015 24.925 -4.621  3.481  0.414  C28  MOQ 42  
MOQ C29  C29  C 0 1 N N N 92.244 47.901 22.895 -5.494  1.147  0.227  C29  MOQ 43  
MOQ C30  C30  C 0 1 N N S 92.693 46.478 23.316 -6.877  1.554  0.739  C30  MOQ 44  
MOQ C31  C31  C 0 1 N N N 94.237 46.467 23.331 -6.980  1.241  2.233  C31  MOQ 45  
MOQ C32  C32  C 0 1 N N S 91.884 45.363 22.485 -7.952  0.775  -0.021 C32  MOQ 46  
MOQ O10  O10  O 0 1 N N N 92.084 45.358 21.019 -7.918  1.138  -1.402 O10  MOQ 47  
MOQ C33  C33  C 0 1 N N N 93.275 44.923 20.398 -8.864  2.195  -1.575 C33  MOQ 48  
MOQ C34  C34  C 0 1 N N N 91.650 43.854 23.096 -7.688  -0.726 0.118  C34  MOQ 49  
MOQ C35  C35  C 0 1 Y N N 91.267 42.635 22.126 -8.812  -1.496 -0.525 C35  MOQ 50  
MOQ C36  C36  C 0 1 Y N N 90.553 42.732 20.905 -9.916  -1.862 0.223  C36  MOQ 51  
MOQ C37  C37  C 0 1 Y N N 90.294 41.589 20.120 -10.949 -2.564 -0.368 C37  MOQ 52  
MOQ C38  C38  C 0 1 Y N N 90.699 40.316 20.529 -10.875 -2.909 -1.704 C38  MOQ 53  
MOQ C39  C39  C 0 1 Y N N 91.398 40.186 21.727 -9.769  -2.548 -2.451 C39  MOQ 54  
MOQ C40  C40  C 0 1 Y N N 91.638 41.329 22.498 -8.738  -1.841 -1.861 C40  MOQ 55  
MOQ HN1  HN1  H 0 1 N N N 87.386 54.417 24.760 3.073   2.199  1.699  HN1  MOQ 56  
MOQ H1   H1   H 0 1 N N N 87.203 55.811 22.211 3.930   2.031  -0.912 H1   MOQ 57  
MOQ H31  1H3  H 0 1 N N N 88.092 56.904 24.347 5.270   2.243  1.395  H31  MOQ 58  
MOQ H32A 2H3  H 0 0 N N N 86.774 57.849 23.554 5.489   3.920  0.841  H32A MOQ 59  
MOQ H41  1H4  H 0 1 N N N 85.146 56.744 25.081 7.318   2.934  -0.192 H41  MOQ 60  
MOQ H42  2H4  H 0 1 N N N 86.661 56.047 25.962 6.096   2.687  -1.462 H42  MOQ 61  
MOQ HO3  HO3  H 0 1 N N N 83.497 55.174 23.420 4.067   5.244  -2.516 HO3  MOQ 62  
MOQ H61  1H6  H 0 1 N N N 83.396 58.469 28.030 5.148   0.789  -2.942 H61  MOQ 63  
MOQ H62  2H6  H 0 1 N N N 84.012 59.327 26.576 6.621   1.778  -2.796 H62  MOQ 64  
MOQ H63  3H6  H 0 1 N N N 83.491 57.612 26.454 6.705   0.159  -3.532 H63  MOQ 65  
MOQ H7   H7   H 0 1 N N N 85.892 58.228 28.874 6.955   -1.727 -2.219 H7   MOQ 66  
MOQ H91  1H9  H 0 1 N N N 84.360 55.710 28.826 7.471   -1.198 0.739  H91  MOQ 67  
MOQ H92  2H9  H 0 1 N N N 84.977 56.966 30.329 8.685   -0.943 -0.537 H92  MOQ 68  
MOQ H101 1H10 H 0 0 N N N 83.067 57.026 30.940 8.947   -3.177 0.507  H101 MOQ 69  
MOQ H102 2H10 H 0 0 N N N 82.758 57.906 29.405 7.268   -3.577 0.071  H102 MOQ 70  
MOQ H103 3H10 H 0 0 N N N 82.419 56.145 29.515 8.483   -3.322 -1.205 H103 MOQ 71  
MOQ HO6  HO6  H 0 1 N N N 88.355 52.043 27.494 2.902   -3.993 2.667  HO6  MOQ 72  
MOQ H12  H12  H 0 1 N N N 88.658 54.781 29.575 3.823   -4.801 -0.705 H12  MOQ 73  
MOQ HN3  HN3  H 0 1 N N N 88.086 56.959 27.714 5.717   -3.714 -1.620 HN3  MOQ 74  
MOQ H13  H13  H 0 1 N N N 90.799 54.529 28.322 2.129   -3.805 -1.818 H13  MOQ 75  
MOQ H151 1H15 H 0 0 N N N 90.857 55.958 30.215 3.584   -1.136 -1.637 H151 MOQ 76  
MOQ H152 2H15 H 0 0 N N N 91.698 56.837 28.893 4.027   -2.402 -2.807 H152 MOQ 77  
MOQ H153 3H15 H 0 0 N N N 90.016 57.284 29.342 2.411   -1.658 -2.871 H153 MOQ 78  
MOQ H16  H16  H 0 1 N N N 90.964 56.210 24.120 -1.380  -2.424 0.722  H16  MOQ 79  
MOQ H18  H18  H 0 1 N N N 93.004 55.143 25.854 1.192   -1.422 2.022  H18  MOQ 80  
MOQ H191 1H19 H 0 0 N N N 93.739 57.140 25.282 -1.379  -2.275 3.384  H191 MOQ 81  
MOQ H192 2H19 H 0 0 N N N 94.534 56.295 23.910 -0.081  -1.226 4.003  H192 MOQ 82  
MOQ H193 3H19 H 0 0 N N N 92.943 57.095 23.672 -1.191  -0.623 2.749  H193 MOQ 83  
MOQ H201 1H20 H 0 0 N N N 93.681 54.062 23.156 1.040   -3.947 1.430  H201 MOQ 84  
MOQ H202 2H20 H 0 0 N N N 94.489 53.825 24.742 1.386   -3.520 3.122  H202 MOQ 85  
MOQ H203 3H20 H 0 0 N N N 92.872 53.103 24.441 -0.256  -4.017 2.648  H203 MOQ 86  
MOQ HN4  HN4  H 0 1 N N N 91.270 54.226 26.462 0.039   -3.113 -1.071 HN4  MOQ 87  
MOQ H22  H22  H 0 1 N N N 87.839 52.217 24.856 0.865   2.267  2.333  H22  MOQ 88  
MOQ H231 1H23 H 0 0 N N N 87.010 50.899 22.255 -0.508  4.590  0.907  H231 MOQ 89  
MOQ H232 2H23 H 0 0 N N N 87.785 49.971 23.583 -0.947  3.951  2.509  H232 MOQ 90  
MOQ H233 3H23 H 0 0 N N N 86.236 50.832 23.875 0.633   4.735  2.266  H233 MOQ 91  
MOQ H24  H24  H 0 1 N N N 89.737 52.177 22.436 -0.488  1.912  -0.296 H24  MOQ 92  
MOQ HN5  HN5  H 0 1 N N N 90.333 53.010 25.230 -0.118  0.257  2.157  HN5  MOQ 93  
MOQ H251 1H25 H 0 0 N N N 89.101 50.041 23.967 -2.099  2.220  2.278  H251 MOQ 94  
MOQ H252 2H25 H 0 0 N N N 90.595 50.907 24.819 -2.077  3.411  0.955  H252 MOQ 95  
MOQ H261 1H26 H 0 0 N N N 91.844 50.501 23.158 -2.912  1.682  -0.615 H261 MOQ 96  
MOQ H262 2H26 H 0 0 N N N 90.385 49.690 22.262 -2.934  0.492  0.708  H262 MOQ 97  
MOQ H27  H27  H 0 1 N N N 91.607 49.070 24.603 -4.523  1.983  1.959  H27  MOQ 98  
MOQ H281 1H28 H 0 0 N N N 90.552 46.934 24.782 -5.611  3.827  0.709  H281 MOQ 99  
MOQ H282 2H28 H 0 0 N N N 91.377 48.184 25.773 -3.862  4.113  0.875  H282 MOQ 100 
MOQ H283 3H28 H 0 0 N N N 89.727 48.491 25.131 -4.527  3.532  -0.671 H283 MOQ 101 
MOQ H291 1H29 H 0 0 N N N 93.160 48.511 22.892 -5.458  1.267  -0.856 H291 MOQ 102 
MOQ H292 2H29 H 0 0 N N N 91.709 47.716 21.952 -5.304  0.105  0.483  H292 MOQ 103 
MOQ H30  H30  H 0 1 N N N 92.419 46.191 24.342 -7.023  2.623  0.581  H30  MOQ 104 
MOQ H311 1H31 H 0 0 N N N 94.614 46.464 22.298 -6.834  0.173  2.391  H311 MOQ 105 
MOQ H312 2H31 H 0 0 N N N 94.605 47.363 23.853 -6.214  1.797  2.774  H312 MOQ 106 
MOQ H313 3H31 H 0 0 N N N 94.592 45.566 23.853 -7.965  1.532  2.598  H313 MOQ 107 
MOQ H32  H32  H 0 1 N N N 90.902 45.814 22.689 -8.932  1.011  0.393  H32  MOQ 108 
MOQ H331 1H33 H 0 0 N N N 93.105 44.810 19.317 -9.841  1.870  -1.216 H331 MOQ 109 
MOQ H332 2H33 H 0 0 N N N 94.069 45.665 20.569 -8.541  3.068  -1.008 H332 MOQ 110 
MOQ H333 3H33 H 0 0 N N N 93.578 43.955 20.824 -8.932  2.453  -2.632 H333 MOQ 111 
MOQ H341 1H34 H 0 0 N N N 90.820 43.943 23.812 -6.748  -0.977 -0.374 H341 MOQ 112 
MOQ H342 2H34 H 0 0 N N N 92.644 43.575 23.475 -7.626  -0.988 1.175  H342 MOQ 113 
MOQ H36  H36  H 0 1 N N N 90.202 43.697 20.570 -9.974  -1.592 1.267  H36  MOQ 114 
MOQ H37  H37  H 0 1 N N N 89.771 41.700 19.182 -11.814 -2.846 0.216  H37  MOQ 115 
MOQ H38  H38  H 0 1 N N N 90.474 39.448 19.927 -11.682 -3.460 -2.165 H38  MOQ 116 
MOQ H39  H39  H 0 1 N N N 91.749 39.219 22.055 -9.711  -2.817 -3.495 H39  MOQ 117 
MOQ H40  H40  H 0 1 N N N 92.143 41.200 23.444 -7.874  -1.559 -2.444 H40  MOQ 118 
# 
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 
MOQ N1  C1   SING N N 1   
MOQ N1  C21  SING N N 2   
MOQ N1  HN1  SING N N 3   
MOQ C1  C2   SING N N 4   
MOQ C1  C3   SING N N 5   
MOQ C1  H1   SING N N 6   
MOQ C2  O1   DOUB N N 7   
MOQ C2  O3   SING N N 8   
MOQ C3  C4   SING N N 9   
MOQ C3  H31  SING N N 10  
MOQ C3  H32A SING N N 11  
MOQ C4  C5   SING N N 12  
MOQ C4  H41  SING N N 13  
MOQ C4  H42  SING N N 14  
MOQ C5  O2   DOUB N N 15  
MOQ C5  N2   SING N N 16  
MOQ O3  HO3  SING N N 17  
MOQ N2  C6   SING N N 18  
MOQ N2  C7   SING N N 19  
MOQ C6  H61  SING N N 20  
MOQ C6  H62  SING N N 21  
MOQ C6  H63  SING N N 22  
MOQ C7  C8   SING N N 23  
MOQ C7  C9   SING N N 24  
MOQ C7  H7   SING N N 25  
MOQ C8  O4   DOUB N N 26  
MOQ C8  N3   SING N N 27  
MOQ C9  C10  SING N N 28  
MOQ C9  H91  SING N N 29  
MOQ C9  H92  SING N N 30  
MOQ C10 H101 SING N N 31  
MOQ C10 H102 SING N N 32  
MOQ C10 H103 SING N N 33  
MOQ C11 O5   DOUB N N 34  
MOQ C11 O6   SING N N 35  
MOQ C11 C12  SING N N 36  
MOQ O6  HO6  SING N N 37  
MOQ C12 N3   SING N N 38  
MOQ C12 C13  SING N N 39  
MOQ C12 H12  SING N N 40  
MOQ N3  HN3  SING N N 41  
MOQ C13 C14  SING N N 42  
MOQ C13 C15  SING N N 43  
MOQ C13 H13  SING N N 44  
MOQ C14 O7   DOUB N N 45  
MOQ C14 N4   SING N N 46  
MOQ C15 H151 SING N N 47  
MOQ C15 H152 SING N N 48  
MOQ C15 H153 SING N N 49  
MOQ C16 C17  SING N N 50  
MOQ C16 C18  SING N N 51  
MOQ C16 N4   SING N N 52  
MOQ C16 H16  SING N N 53  
MOQ C17 O8   DOUB N N 54  
MOQ C17 N5   SING N N 55  
MOQ C18 C19  SING N N 56  
MOQ C18 C20  SING N N 57  
MOQ C18 H18  SING N N 58  
MOQ C19 H191 SING N N 59  
MOQ C19 H192 SING N N 60  
MOQ C19 H193 SING N N 61  
MOQ C20 H201 SING N N 62  
MOQ C20 H202 SING N N 63  
MOQ C20 H203 SING N N 64  
MOQ N4  HN4  SING N N 65  
MOQ C21 O9   DOUB N N 66  
MOQ C21 C22  SING N N 67  
MOQ C22 C23  SING N N 68  
MOQ C22 C24  SING N N 69  
MOQ C22 H22  SING N N 70  
MOQ C23 H231 SING N N 71  
MOQ C23 H232 SING N N 72  
MOQ C23 H233 SING N N 73  
MOQ C24 N5   SING N N 74  
MOQ C24 C25  SING N N 75  
MOQ C24 H24  SING N N 76  
MOQ N5  HN5  SING N N 77  
MOQ C25 C26  SING N N 78  
MOQ C25 H251 SING N N 79  
MOQ C25 H252 SING N N 80  
MOQ C26 C27  SING N N 81  
MOQ C26 H261 SING N N 82  
MOQ C26 H262 SING N N 83  
MOQ C27 C28  SING N N 84  
MOQ C27 C29  SING N N 85  
MOQ C27 H27  SING N N 86  
MOQ C28 H281 SING N N 87  
MOQ C28 H282 SING N N 88  
MOQ C28 H283 SING N N 89  
MOQ C29 C30  SING N N 90  
MOQ C29 H291 SING N N 91  
MOQ C29 H292 SING N N 92  
MOQ C30 C31  SING N N 93  
MOQ C30 C32  SING N N 94  
MOQ C30 H30  SING N N 95  
MOQ C31 H311 SING N N 96  
MOQ C31 H312 SING N N 97  
MOQ C31 H313 SING N N 98  
MOQ C32 O10  SING N N 99  
MOQ C32 C34  SING N N 100 
MOQ C32 H32  SING N N 101 
MOQ O10 C33  SING N N 102 
MOQ C33 H331 SING N N 103 
MOQ C33 H332 SING N N 104 
MOQ C33 H333 SING N N 105 
MOQ C34 C35  SING N N 106 
MOQ C34 H341 SING N N 107 
MOQ C34 H342 SING N N 108 
MOQ C35 C36  SING Y N 109 
MOQ C35 C40  DOUB Y N 110 
MOQ C36 C37  DOUB Y N 111 
MOQ C36 H36  SING N N 112 
MOQ C37 C38  SING Y N 113 
MOQ C37 H37  SING N N 114 
MOQ C38 C39  DOUB Y N 115 
MOQ C38 H38  SING N N 116 
MOQ C39 C40  SING Y N 117 
MOQ C39 H39  SING N N 118 
MOQ C40 H40  SING N N 119 
# 
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 
MOQ SMILES           ACDLabs              10.04 O=C1NC(C(=O)O)C(C(=O)NC(C(=O)NC(C(C(=O)NC(C(=O)O)CCC(=O)N(C)C1CC)C)CCC(C)CC(C)C(OC)Cc2ccccc2)C(C)C)C 
MOQ InChI            InChI                1.02b 
;InChI=1/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23-,24+,25+,26+,28+,29-,30+,31+,33+,34-/m1/s1/f/h41-44,51,53H
;
MOQ InChIKey         InChI                1.02b MESJISIEDVKBAM-BMBMPCTODY 
MOQ SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](CC[C@@H](C)C[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC1=O)C(O)=O)C(C)C)C(O)=O 
MOQ SMILES           CACTVS               3.341 CC[CH]1N(C)C(=O)CC[CH](NC(=O)[CH](C)[CH](CC[CH](C)C[CH](C)[CH](Cc2ccccc2)OC)NC(=O)[CH](NC(=O)[CH](C)[CH](NC1=O)C(O)=O)C(C)C)C(O)=O 
MOQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)CCC(C)C[C@H](C)[C@H](Cc2ccccc2)OC)C(C)C)C)C(=O)O 
MOQ SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)CCC(C)CC(C)C(Cc2ccccc2)OC)C(C)C)C)C(=O)O 
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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 
MOQ "SYSTEMATIC NAME" ACDLabs              10.04 
"(2S,5R,6S,9S,12S,13S,16R)-2-ethyl-12-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-9-(1-methylethyl)-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid" 
MOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,5R,6S,9S,12S,13S,16R)-2-ethyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-heptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid" 
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