data_VRS
# 
_chem_comp.id                                    VRS 
_chem_comp.name                                  "VIRGINIAMYCIN S1" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C43 H49 N7 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
N-[(6R,9S,10R,13S,15AS,22S,24AS)-22-BENZYL-6-ETHYL-10,23-DIMETHYL-5,8,12,15,17,21,24-HEPTAOXO-13-PHENYLDOCOSAHYDRO-12H-PYRIDO[2,1-F]PYRROLO[2,1-L][1,4,7,10,13,16]OXAPENTAAZACYCLONONADECIN-9-YL]-3-HYDROXYPYRIDINE-2-CARBOXAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-13 
_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                        823.890 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VRS 
_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        1YIT 
_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 
VRS N1   N1   N 0 1 N N N 74.355 128.033 93.559 3.698  1.171  -1.783 N1   VRS 1   
VRS C1   C1   C 0 1 N N R 74.225 127.754 95.008 3.226  2.553  -1.561 C1   VRS 2   
VRS C2   C2   C 0 1 N N N 72.835 128.286 95.464 2.666  2.648  -0.165 C2   VRS 3   
VRS O1   O1   O 0 1 N N N 71.803 127.734 95.020 2.991  1.801  0.646  O1   VRS 4   
VRS C3   C3   C 0 1 N N N 74.396 126.266 95.282 4.412  3.513  -1.697 C3   VRS 5   
VRS C4   C4   C 0 1 N N N 75.832 125.823 95.266 4.917  3.496  -3.141 C4   VRS 6   
VRS N2   N2   N 0 1 N N N 72.781 129.354 96.359 1.849  3.638  0.206  N2   VRS 7   
VRS C5   C5   C 0 1 N N S 71.502 129.925 96.855 1.168  3.810  1.521  C5   VRS 8   
VRS C6   C6   C 0 1 N N N 70.693 130.546 95.671 -0.274 3.393  1.424  C6   VRS 9   
VRS O2   O2   O 0 1 N N N 71.306 130.780 94.601 -1.132 4.255  1.412  O2   VRS 10  
VRS C7   C7   C 0 1 N N N 71.916 131.025 97.821 1.249  5.329  1.805  C7   VRS 11  
VRS C8   C8   C 0 1 N N N 73.312 130.682 98.247 1.851  5.934  0.505  C8   VRS 12  
VRS C9   C9   C 0 1 N N N 73.902 130.089 96.965 1.419  4.852  -0.542 C9   VRS 13  
VRS N3   N3   N 0 1 N N N 69.366 130.840 95.812 -0.646 2.082  1.334  N3   VRS 14  
VRS C10  C10  C 0 1 N N S 68.703 131.466 94.610 -2.029 1.851  0.848  C10  VRS 15  
VRS C11  C11  C 0 1 N N N 69.011 132.966 94.590 -2.382 0.385  0.930  C11  VRS 16  
VRS O3   O3   O 0 1 N N N 68.634 133.632 95.574 -2.445 -0.232 -0.117 O3   VRS 17  
VRS C12  C12  C 0 1 N N N 68.574 130.595 97.065 0.246  0.984  1.707  C12  VRS 18  
VRS C13  C13  C 0 1 N N N 67.133 131.286 94.559 -2.127 2.285  -0.621 C13  VRS 19  
VRS C14  C14  C 0 1 Y N N 66.464 131.947 93.359 -3.575 2.314  -1.041 C14  VRS 20  
VRS C15  C15  C 0 1 Y N N 65.993 133.302 93.383 -4.362 3.408  -0.732 C15  VRS 21  
VRS C16  C16  C 0 1 Y N N 65.390 133.920 92.280 -5.689 3.435  -1.117 C16  VRS 22  
VRS C17  C17  C 0 1 Y N N 65.221 133.209 91.079 -6.230 2.369  -1.810 C17  VRS 23  
VRS C18  C18  C 0 1 Y N N 65.678 131.856 91.028 -5.442 1.275  -2.119 C18  VRS 24  
VRS C19  C19  C 0 1 Y N N 66.295 131.254 92.180 -4.114 1.250  -1.739 C19  VRS 25  
VRS N5   N5   N 0 1 N N N 69.655 133.562 93.517 -2.643 -0.229 2.090  N5   VRS 26  
VRS C22  C22  C 0 1 N N S 70.183 132.925 92.233 -2.713 -1.681 2.287  C22  VRS 27  
VRS C23  C23  C 0 1 N N N 71.681 133.334 91.996 -2.257 -2.518 1.139  C23  VRS 28  
VRS O4   O4   O 0 1 N N N 72.027 133.970 91.002 -2.798 -3.596 0.978  O4   VRS 29  
VRS C24  C24  C 0 1 N N N 69.867 135.025 93.559 -2.911 0.595  3.297  C24  VRS 30  
VRS C25  C25  C 0 1 N N N 68.982 135.632 92.449 -4.373 0.333  3.695  C25  VRS 31  
VRS C26  C26  C 0 1 N N N 69.089 134.951 91.114 -4.558 -1.168 3.837  C26  VRS 32  
VRS C27  C27  C 0 1 N N N 69.286 133.419 91.080 -4.171 -2.030 2.649  C27  VRS 33  
VRS O5   O5   O 0 1 N N N 69.043 135.585 90.077 -4.995 -1.655 4.849  O5   VRS 34  
VRS N6   N6   N 0 1 N N N 72.559 132.987 92.948 -1.262 -2.121 0.307  N6   VRS 35  
VRS C28  C28  C 0 1 N N S 73.968 133.352 92.917 -1.077 -2.875 -0.951 C28  VRS 36  
VRS C29  C29  C 0 1 N N N 74.970 132.547 92.111 -0.066 -2.150 -1.807 C29  VRS 37  
VRS O6   O6   O 0 1 N N N 75.996 133.066 91.718 -0.386 -1.121 -2.357 O6   VRS 38  
VRS C30  C30  C 0 1 Y N N 74.423 133.536 94.412 -2.369 -2.948 -1.725 C30  VRS 39  
VRS C31  C31  C 0 1 Y N N 73.501 134.049 95.327 -2.923 -1.797 -2.255 C31  VRS 40  
VRS C32  C32  C 0 1 Y N N 73.807 134.251 96.675 -4.107 -1.864 -2.964 C32  VRS 41  
VRS C33  C33  C 0 1 Y N N 75.071 133.940 97.158 -4.738 -3.081 -3.144 C33  VRS 42  
VRS C34  C34  C 0 1 Y N N 75.990 133.438 96.287 -4.184 -4.231 -2.615 C34  VRS 43  
VRS C35  C35  C 0 1 Y N N 75.673 133.232 94.908 -2.997 -4.165 -1.909 C35  VRS 44  
VRS O7   O7   O 0 1 N N N 74.664 131.275 91.897 1.175  -2.642 -1.959 O7   VRS 45  
VRS C36  C36  C 0 1 N N R 75.645 130.482 91.159 2.106  -2.002 -2.870 C36  VRS 46  
VRS C37  C37  C 0 1 N N S 75.355 129.019 91.504 3.167  -1.216 -2.101 C37  VRS 47  
VRS C38  C38  C 0 1 N N N 75.338 128.810 93.057 2.741  0.227  -1.990 C38  VRS 48  
VRS O8   O8   O 0 1 N N N 76.183 129.341 93.741 1.574  0.539  -2.075 O8   VRS 49  
VRS C39  C39  C 0 1 N N N 75.616 130.740 89.633 2.789  -3.074 -3.725 C39  VRS 50  
VRS N7   N7   N 0 1 N N N 74.115 128.667 90.882 3.332  -1.783 -0.760 N7   VRS 51  
VRS C40  C40  C 0 1 N N N 73.903 127.725 89.972 4.497  -1.626 -0.101 C40  VRS 52  
VRS O9   O9   O 0 1 N N N 74.828 126.999 89.565 5.410  -1.014 -0.618 O9   VRS 53  
VRS C41  C41  C 0 1 Y N N 72.490 127.581 89.444 4.663  -2.199 1.252  C41  VRS 54  
VRS N8   N8   N 0 1 Y N N 71.537 128.447 89.961 3.662  -2.868 1.813  N8   VRS 55  
VRS C42  C42  C 0 1 Y N N 70.275 128.352 89.517 3.769  -3.392 3.013  C42  VRS 56  
VRS C43  C43  C 0 1 Y N N 69.868 127.414 88.545 4.940  -3.268 3.747  C43  VRS 57  
VRS C44  C44  C 0 1 Y N N 70.792 126.543 88.010 6.012  -2.581 3.206  C44  VRS 58  
VRS C45  C45  C 0 1 Y N N 72.148 126.597 88.443 5.876  -2.038 1.930  C45  VRS 59  
VRS O10  O10  O 0 1 N N N 73.030 125.741 87.911 6.900  -1.356 1.359  O10  VRS 60  
VRS HN1  HN1  H 0 1 N N N 73.719 127.662 92.853 4.643  0.947  -1.786 HN1  VRS 61  
VRS H1   H1   H 0 1 N N N 75.024 128.270 95.591 2.455  2.804  -2.286 H1   VRS 62  
VRS H31A 1H3  H 0 0 N N N 73.786 125.659 94.573 5.212  3.198  -1.028 H31A VRS 63  
VRS H32A 2H3  H 0 0 N N N 73.903 125.980 96.240 4.094  4.522  -1.435 H32A VRS 64  
VRS H41  1H4  H 0 1 N N N 76.443 126.430 95.975 5.761  4.179  -3.239 H41  VRS 65  
VRS H42A 2H4  H 0 0 N N N 75.957 124.733 95.467 5.234  2.487  -3.404 H42A VRS 66  
VRS H43A 3H4  H 0 0 N N N 76.325 126.109 94.308 4.116  3.811  -3.810 H43A VRS 67  
VRS H5   H5   H 0 1 N N N 70.856 129.152 97.334 1.688  3.263  2.297  H5   VRS 68  
VRS H71  1H7  H 0 1 N N N 71.209 131.163 98.672 0.263  5.738  1.999  H71  VRS 69  
VRS H72  2H7  H 0 1 N N N 71.816 132.052 97.399 1.917  5.512  2.649  H72  VRS 70  
VRS H81  1H8  H 0 1 N N N 73.383 130.026 99.146 1.401  6.897  0.272  H81  VRS 71  
VRS H82  2H8  H 0 1 N N N 73.892 131.527 98.686 2.936  5.995  0.569  H82  VRS 72  
VRS H91  1H9  H 0 1 N N N 74.375 130.839 96.290 0.341  4.859  -0.690 H91  VRS 73  
VRS H92  2H9  H 0 1 N N N 74.819 129.475 97.125 1.961  4.963  -1.474 H92  VRS 74  
VRS H2   H2   H 0 1 N N N 69.119 130.934 93.723 -2.731 2.436  1.435  H2   VRS 75  
VRS H121 1H12 H 0 0 N N N 69.112 131.109 97.896 0.815  0.665  0.833  H121 VRS 76  
VRS H122 2H12 H 0 0 N N N 67.491 130.835 97.180 0.932  1.321  2.484  H122 VRS 77  
VRS H123 3H12 H 0 0 N N N 68.698 129.517 97.323 -0.344 0.147  2.081  H123 VRS 78  
VRS H131 1H13 H 0 0 N N N 66.669 131.642 95.508 -1.696 3.279  -0.736 H131 VRS 79  
VRS H132 2H13 H 0 0 N N N 66.863 130.205 94.609 -1.582 1.577  -1.246 H132 VRS 80  
VRS H15  H15  H 0 1 N N N 66.101 133.903 94.302 -3.939 4.242  -0.190 H15  VRS 81  
VRS H16  H16  H 0 1 N N N 65.048 134.966 92.357 -6.304 4.289  -0.875 H16  VRS 82  
VRS H17  H17  H 0 1 N N N 64.748 133.695 90.209 -7.267 2.389  -2.110 H17  VRS 83  
VRS H18  H18  H 0 1 N N N 65.554 131.276 90.098 -5.865 0.442  -2.661 H18  VRS 84  
VRS H19  H19  H 0 1 N N N 66.656 130.212 92.158 -3.499 0.396  -1.980 H19  VRS 85  
VRS H22  H22  H 0 1 N N N 70.154 131.812 92.298 -2.094 -1.933 3.166  H22  VRS 86  
VRS H241 1H24 H 0 0 N N N 70.940 135.317 93.476 -2.762 1.643  3.079  H241 VRS 87  
VRS H242 2H24 H 0 0 N N N 69.679 135.469 94.564 -2.250 0.278  4.100  H242 VRS 88  
VRS H251 1H25 H 0 0 N N N 69.189 136.723 92.344 -5.034 0.715  2.917  H251 VRS 89  
VRS H252 2H25 H 0 0 N N N 67.918 135.668 92.780 -4.590 0.824  4.642  H252 VRS 90  
VRS H271 1H27 H 0 0 N N N 68.307 132.886 91.072 -4.821 -1.812 1.803  H271 VRS 91  
VRS H272 2H27 H 0 0 N N N 69.677 133.084 90.091 -4.242 -3.084 2.917  H272 VRS 92  
VRS HN6  HN6  H 0 1 N N N 72.150 132.439 93.705 -0.672 -1.372 0.534  HN6  VRS 93  
VRS H28  H28  H 0 1 N N N 73.994 134.281 92.301 -0.721 -3.879 -0.740 H28  VRS 94  
VRS H31  H31  H 0 1 N N N 72.489 134.305 94.970 -2.430 -0.847 -2.114 H31  VRS 95  
VRS H32  H32  H 0 1 N N N 73.046 134.658 97.362 -4.540 -0.965 -3.378 H32  VRS 96  
VRS H33  H33  H 0 1 N N N 75.341 134.089 98.217 -5.664 -3.132 -3.698 H33  VRS 97  
VRS H34  H34  H 0 1 N N N 76.986 133.200 96.696 -4.677 -5.182 -2.755 H34  VRS 98  
VRS H35  H35  H 0 1 N N N 76.418 132.825 94.203 -2.564 -5.064 -1.496 H35  VRS 99  
VRS H36  H36  H 0 1 N N N 76.679 130.772 91.459 1.556  -1.323 -3.521 H36  VRS 100 
VRS H37  H37  H 0 1 N N N 76.157 128.347 91.118 4.116  -1.270 -2.636 H37  VRS 101 
VRS H391 1H39 H 0 0 N N N 75.738 131.826 89.412 3.348  -3.751 -3.079 H391 VRS 102 
VRS H392 2H39 H 0 0 N N N 76.364 130.135 89.070 2.033  -3.636 -4.274 H392 VRS 103 
VRS H393 3H39 H 0 0 N N N 74.591 130.583 89.224 3.470  -2.597 -4.429 H393 VRS 104 
VRS HN7  HN7  H 0 1 N N N 73.255 129.160 91.123 2.603  -2.272 -0.347 HN7  VRS 105 
VRS H42  H42  H 0 1 N N N 69.556 129.061 89.961 2.932  -3.928 3.435  H42  VRS 106 
VRS H43  H43  H 0 1 N N N 68.821 127.361 88.201 5.014  -3.704 4.732  H43  VRS 107 
VRS H44  H44  H 0 1 N N N 70.453 125.818 87.251 6.933  -2.471 3.759  H44  VRS 108 
VRS H10  H10  H 0 1 N N N 72.805 125.094 87.253 7.430  -2.003 0.873  H10  VRS 109 
# 
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 
VRS N1  C1   SING N N 1   
VRS N1  C38  SING N N 2   
VRS N1  HN1  SING N N 3   
VRS C1  C2   SING N N 4   
VRS C1  C3   SING N N 5   
VRS C1  H1   SING N N 6   
VRS C2  O1   DOUB N N 7   
VRS C2  N2   SING N N 8   
VRS C3  C4   SING N N 9   
VRS C3  H31A SING N N 10  
VRS C3  H32A SING N N 11  
VRS C4  H41  SING N N 12  
VRS C4  H42A SING N N 13  
VRS C4  H43A SING N N 14  
VRS N2  C5   SING N N 15  
VRS N2  C9   SING N N 16  
VRS C5  C6   SING N N 17  
VRS C5  C7   SING N N 18  
VRS C5  H5   SING N N 19  
VRS C6  O2   DOUB N N 20  
VRS C6  N3   SING N N 21  
VRS C7  C8   SING N N 22  
VRS C7  H71  SING N N 23  
VRS C7  H72  SING N N 24  
VRS C8  C9   SING N N 25  
VRS C8  H81  SING N N 26  
VRS C8  H82  SING N N 27  
VRS C9  H91  SING N N 28  
VRS C9  H92  SING N N 29  
VRS N3  C10  SING N N 30  
VRS N3  C12  SING N N 31  
VRS C10 C11  SING N N 32  
VRS C10 C13  SING N N 33  
VRS C10 H2   SING N N 34  
VRS C11 O3   DOUB N N 35  
VRS C11 N5   SING N N 36  
VRS C12 H121 SING N N 37  
VRS C12 H122 SING N N 38  
VRS C12 H123 SING N N 39  
VRS C13 C14  SING N N 40  
VRS C13 H131 SING N N 41  
VRS C13 H132 SING N N 42  
VRS C14 C15  DOUB Y N 43  
VRS C14 C19  SING Y N 44  
VRS C15 C16  SING Y N 45  
VRS C15 H15  SING N N 46  
VRS C16 C17  DOUB Y N 47  
VRS C16 H16  SING N N 48  
VRS C17 C18  SING Y N 49  
VRS C17 H17  SING N N 50  
VRS C18 C19  DOUB Y N 51  
VRS C18 H18  SING N N 52  
VRS C19 H19  SING N N 53  
VRS N5  C22  SING N N 54  
VRS N5  C24  SING N N 55  
VRS C22 C23  SING N N 56  
VRS C22 C27  SING N N 57  
VRS C22 H22  SING N N 58  
VRS C23 O4   DOUB N N 59  
VRS C23 N6   SING N N 60  
VRS C24 C25  SING N N 61  
VRS C24 H241 SING N N 62  
VRS C24 H242 SING N N 63  
VRS C25 C26  SING N N 64  
VRS C25 H251 SING N N 65  
VRS C25 H252 SING N N 66  
VRS C26 C27  SING N N 67  
VRS C26 O5   DOUB N N 68  
VRS C27 H271 SING N N 69  
VRS C27 H272 SING N N 70  
VRS N6  C28  SING N N 71  
VRS N6  HN6  SING N N 72  
VRS C28 C29  SING N N 73  
VRS C28 C30  SING N N 74  
VRS C28 H28  SING N N 75  
VRS C29 O6   DOUB N N 76  
VRS C29 O7   SING N N 77  
VRS C30 C31  DOUB Y N 78  
VRS C30 C35  SING Y N 79  
VRS C31 C32  SING Y N 80  
VRS C31 H31  SING N N 81  
VRS C32 C33  DOUB Y N 82  
VRS C32 H32  SING N N 83  
VRS C33 C34  SING Y N 84  
VRS C33 H33  SING N N 85  
VRS C34 C35  DOUB Y N 86  
VRS C34 H34  SING N N 87  
VRS C35 H35  SING N N 88  
VRS O7  C36  SING N N 89  
VRS C36 C37  SING N N 90  
VRS C36 C39  SING N N 91  
VRS C36 H36  SING N N 92  
VRS C37 C38  SING N N 93  
VRS C37 N7   SING N N 94  
VRS C37 H37  SING N N 95  
VRS C38 O8   DOUB N N 96  
VRS C39 H391 SING N N 97  
VRS C39 H392 SING N N 98  
VRS C39 H393 SING N N 99  
VRS N7  C40  SING N N 100 
VRS N7  HN7  SING N N 101 
VRS C40 O9   DOUB N N 102 
VRS C40 C41  SING N N 103 
VRS C41 N8   DOUB Y N 104 
VRS C41 C45  SING Y N 105 
VRS N8  C42  SING Y N 106 
VRS C42 C43  DOUB Y N 107 
VRS C42 H42  SING N N 108 
VRS C43 C44  SING Y N 109 
VRS C43 H43  SING N N 110 
VRS C44 C45  DOUB Y N 111 
VRS C44 H44  SING N N 112 
VRS C45 O10  SING N N 113 
VRS O10 H10  SING N N 114 
# 
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 
VRS SMILES           ACDLabs              10.04 O=C3OC(C(C(=O)NC(C(=O)N1CCCC1C(=O)N(C)C(C(=O)N4C(C(=O)NC3c2ccccc2)CC(=O)CC4)Cc5ccccc5)CC)NC(=O)c6ncccc6O)C 
VRS InChI            InChI                1.02b 
;InChI=1/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1/f/h45-47H
;
VRS InChIKey         InChI                1.02b FEPMHVLSLDOMQC-VWCKMJNQDS 
VRS SMILES_CANONICAL CACTVS               3.341 CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)CCN3C(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H]5CCCN5C1=O)c6ccccc6 
VRS SMILES           CACTVS               3.341 CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)CCN3C(=O)[CH](Cc4ccccc4)N(C)C(=O)[CH]5CCCN5C1=O)c6ccccc6 
VRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C 
VRS SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)Cc6ccccc6)C 
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_pdbx_chem_comp_identifier.comp_id           VRS 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide 
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