data_SU3
# 
_chem_comp.id                                    SU3 
_chem_comp.name                                  "(5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H55 N5 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "vaniprevir; MK-7009" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-08-04 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        757.936 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SU3 
_chem_comp.pdbx_model_coordinates_details        ? 
_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        3SU3 
_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 
SU3 C    C    C 0 1 N N N -13.219 -8.313  14.338 2.773  0.306  1.818  C    SU3 1   
SU3 N    N    N 0 1 N N R -15.079 -9.759  13.760 0.567  1.294  2.020  N    SU3 2   
SU3 O    O    O 0 1 N N N -13.339 -7.565  13.361 2.872  0.973  0.809  O    SU3 3   
SU3 CA   CA   C 0 1 N N S -13.707 -9.772  14.322 1.510  0.365  2.639  CA   SU3 4   
SU3 CB   CB   C 0 1 N N N -12.928 -10.636 13.350 0.874  -1.029 2.703  CB   SU3 5   
SU3 CG   CG   C 0 1 N N R -13.984 -11.650 12.871 -0.414 -0.917 1.863  CG   SU3 6   
SU3 CAF  CAF  C 0 1 N N N -16.062 -9.013  14.258 0.794  2.602  1.780  CAF  SU3 7   
SU3 OAG  OAG  O 0 1 N N N -15.816 -8.230  15.184 1.900  3.063  1.970  OAG  SU3 8   
SU3 CAH  CAH  C 0 1 N N S -17.431 -9.000  13.591 -0.307 3.494  1.278  CAH  SU3 9   
SU3 NAI  NAI  N 0 1 N N N -18.400 -9.259  14.643 -0.693 3.083  -0.085 NAI  SU3 10  
SU3 CAJ  CAJ  C 0 1 N N N -18.975 -10.438 14.767 -1.854 3.611  -0.563 CAJ  SU3 11  
SU3 OAK  OAK  O 0 1 N N N -19.822 -10.520 15.816 -2.265 3.288  -1.803 OAK  SU3 12  
SU3 CAL  CAL  C 0 1 N N N -17.739 -7.680  12.835 -1.518 3.382  2.207  CAL  SU3 13  
SU3 OAM  OAM  O 0 1 N N N -18.804 -11.383 13.998 -2.512 4.367  0.123  OAM  SU3 14  
SU3 CAO  CAO  C 0 1 N N N -13.500 -13.640 14.088 -1.962 -2.743 2.286  CAO  SU3 15  
SU3 OAP  OAP  O 0 1 N N N -12.556 -13.871 13.328 -1.364 -3.648 2.835  OAP  SU3 16  
SU3 NAQ  NAQ  N 0 1 N N S -13.740 -14.413 15.100 -2.976 -3.115 1.512  NAQ  SU3 17  
SU3 CAR  CAR  C 0 1 N N N -13.589 -4.251  15.744 6.794  0.982  0.276  CAR  SU3 18  
SU3 CAS  CAS  C 0 1 N N N -14.110 -4.039  14.325 7.663  2.201  0.595  CAS  SU3 19  
SU3 CAT  CAT  C 0 1 N N N -19.070 -7.842  12.071 -2.592 2.519  1.542  CAT  SU3 20  
SU3 NAV  NAV  N 0 1 N N N -12.575 -7.949  15.440 3.789  -0.492 2.201  NAV  SU3 21  
SU3 CAX  CAX  C 0 1 N N R -12.261 -6.564  15.752 5.005  -0.570 1.388  CAX  SU3 22  
SU3 CAY  CAY  C 0 1 N N N -11.025 -5.931  15.133 4.837  -1.187 0.024  CAY  SU3 23  
SU3 CAZ  CAZ  C 0 1 N N R -13.535 -5.732  16.100 6.024  0.563  1.530  CAZ  SU3 24  
SU3 CBA  CBA  C 0 1 N N N -12.577 -6.135  17.194 6.328  -0.817 2.117  CBA  SU3 25  
SU3 CBB  CBB  C 0 1 N N N -13.068 -15.658 15.486 -3.816 -4.313 1.660  CBB  SU3 26  
SU3 CBC  CBC  C 0 1 Y N N -13.728 -16.078 16.765 -5.010 -4.131 0.754  CBC  SU3 27  
SU3 CBD  CBD  C 0 1 Y N N -14.717 -15.155 17.097 -4.789 -3.039 -0.062 CBD  SU3 28  
SU3 CBE  CBE  C 0 1 N N N -14.808 -14.071 16.048 -3.471 -2.410 0.317  CBE  SU3 29  
SU3 CBF  CBF  C 0 1 Y N N -13.478 -17.166 17.588 -6.192 -4.842 0.648  CBF  SU3 30  
SU3 CBG  CBG  C 0 1 Y N N -14.225 -17.317 18.739 -7.141 -4.476 -0.287 CBG  SU3 31  
SU3 CBH  CBH  C 0 1 Y N N -15.219 -16.395 19.061 -6.907 -3.401 -1.125 CBH  SU3 32  
SU3 CBI  CBI  C 0 1 Y N N -15.489 -15.287 18.246 -5.728 -2.688 -1.018 CBI  SU3 33  
SU3 CBJ  CBJ  C 0 1 N N N -16.550 -14.233 18.640 -5.449 -1.541 -1.954 CBJ  SU3 34  
SU3 NBK  NBK  N 0 1 N N N -10.282 -6.709  14.395 5.922  -1.511 -0.708 NBK  SU3 35  
SU3 OBL  OBL  O 0 1 N N N -10.784 -4.753  15.386 3.725  -1.392 -0.416 OBL  SU3 36  
SU3 SBM  SBM  S 0 1 N N N -9.015  -6.021  13.724 5.741  -2.039 -2.267 SBM  SU3 37  
SU3 CBN  CBN  C 0 1 N N N -8.275  -7.332  12.756 5.053  -0.612 -3.151 CBN  SU3 38  
SU3 OBO  OBO  O 0 1 N N N -9.410  -4.962  12.768 7.067  -2.304 -2.703 OBO  SU3 39  
SU3 OBP  OBP  O 0 1 N N N -8.020  -5.567  14.698 4.778  -3.080 -2.175 OBP  SU3 40  
SU3 CBQ  CBQ  C 0 1 N N N -6.837  -7.064  12.297 5.947  0.077  -4.184 CBQ  SU3 41  
SU3 CBR  CBR  C 0 1 N N N -7.123  -8.016  13.456 4.765  -0.778 -4.645 CBR  SU3 42  
SU3 CBS  CBS  C 0 1 N N N -17.971 -14.673 18.847 -6.105 -0.266 -1.425 CBS  SU3 43  
SU3 CBT  CBT  C 0 1 N N N -18.806 -13.390 18.904 -5.894 0.870  -2.429 CBT  SU3 44  
SU3 CBU  CBU  C 0 1 N N N -19.099 -12.845 17.500 -5.019 1.955  -1.797 CBU  SU3 45  
SU3 CBV  CBV  C 0 1 N N N -20.482 -12.212 17.398 -4.393 2.813  -2.898 CBV  SU3 46  
SU3 CBW  CBW  C 0 1 N N N -20.607 -11.705 15.992 -3.505 3.886  -2.265 CBW  SU3 47  
SU3 CBX  CBX  C 0 1 N N N -21.587 -13.263 17.582 -3.549 1.927  -3.816 CBX  SU3 48  
SU3 CBY  CBY  C 0 1 N N N -20.646 -11.070 18.422 -5.501 3.483  -3.713 CBY  SU3 49  
SU3 CBZ  CBZ  C 0 1 N N N -17.857 -6.470  13.753 -1.090 2.736  3.526  CBZ  SU3 50  
SU3 CCA  CCA  C 0 1 N N N -16.627 -7.433  11.802 -2.081 4.777  2.482  CCA  SU3 51  
SU3 CD1  CD1  C 0 1 N N N -15.213 -10.772 12.676 -0.669 0.586  1.691  CD1  SU3 52  
SU3 OD2  OD2  O 0 1 N N N -14.284 -12.555 13.946 -1.518 -1.539 2.540  OD2  SU3 53  
SU3 HA   HA   H 0 1 N N N -13.611 -10.164 15.345 1.747  0.703  3.648  HA   SU3 54  
SU3 HB   HB   H 0 1 N N N -12.522 -10.046 12.515 1.545  -1.772 2.271  HB   SU3 55  
SU3 HBA  HBA  H 0 1 N N N -12.077 -11.134 13.839 0.634  -1.290 3.734  HBA  SU3 56  
SU3 HG   HG   H 0 1 N N N -13.670 -12.224 11.987 -0.250 -1.376 0.886  HG   SU3 57  
SU3 HAH  HAH  H 0 1 N N N -17.470 -9.771  12.807 0.042  4.527  1.260  HAH  SU3 58  
SU3 HNAI HNAI H 0 0 N N N -18.635 -8.529  15.285 -0.152 2.472  -0.610 HNAI SU3 59  
SU3 HAR  HAR  H 0 1 N N N -14.261 -3.740  16.449 6.088  1.236  -0.515 HAR  SU3 60  
SU3 HARA HARA H 0 0 N N N -12.575 -3.831  15.817 7.428  0.159  -0.053 HARA SU3 61  
SU3 HAS  HAS  H 0 1 N N N -14.136 -2.962  14.101 8.211  2.499  -0.299 HAS  SU3 62  
SU3 HASA HASA H 0 0 N N N -13.445 -4.546  13.611 7.028  3.023  0.924  HASA SU3 63  
SU3 HASB HASB H 0 0 N N N -15.124 -4.456  14.241 8.368  1.947  1.386  HASB SU3 64  
SU3 HAT  HAT  H 0 1 N N N -19.299 -6.912  11.531 -3.531 2.626  2.084  HAT  SU3 65  
SU3 HATA HATA H 0 0 N N N -18.982 -8.671  11.353 -2.730 2.842  0.510  HATA SU3 66  
SU3 HATB HATB H 0 0 N N N -19.878 -8.060  12.785 -2.281 1.475  1.557  HATB SU3 67  
SU3 HNAV HNAV H 0 0 N N N -12.293 -8.659  16.085 3.715  -1.015 3.015  HNAV SU3 68  
SU3 HAZ  HAZ  H 0 1 N N N -14.608 -5.862  15.896 5.789  1.367  2.228  HAZ  SU3 69  
SU3 HBAA HBAA H 0 0 N N N -12.747 -6.747  18.092 6.293  -0.921 3.202  HBAA SU3 70  
SU3 HBAB HBAB H 0 0 N N N -11.996 -5.512  17.889 7.076  -1.426 1.610  HBAB SU3 71  
SU3 HBB  HBB  H 0 1 N N N -13.189 -16.428 14.710 -3.256 -5.199 1.362  HBB  SU3 72  
SU3 H20  H20  H 0 1 N N N -11.991 -15.494 15.635 -4.146 -4.410 2.694  H20  SU3 73  
SU3 HBE  HBE  H 0 1 N N N -14.653 -13.074 16.486 -3.616 -1.354 0.543  HBE  SU3 74  
SU3 H22  H22  H 0 1 N N N -15.793 -14.067 15.559 -2.759 -2.520 -0.501 H22  SU3 75  
SU3 HBF  HBF  H 0 1 N N N -12.712 -17.883 17.333 -6.374 -5.685 1.299  HBF  SU3 76  
SU3 HBG  HBG  H 0 1 N N N -14.038 -18.155 19.394 -8.065 -5.030 -0.364 HBG  SU3 77  
SU3 HBH  HBH  H 0 1 N N N -15.797 -16.538 19.962 -7.644 -3.120 -1.862 HBH  SU3 78  
SU3 HBJ  HBJ  H 0 1 N N N -16.217 -13.798 19.594 -4.373 -1.390 -2.030 HBJ  SU3 79  
SU3 HBJA HBJA H 0 0 N N N -16.569 -13.492 17.827 -5.852 -1.773 -2.940 HBJA SU3 80  
SU3 HNBK HNBK H 0 0 N N N -10.496 -7.677  14.260 6.808  -1.435 -0.321 HNBK SU3 81  
SU3 HBN  HBN  H 0 1 N N N -9.197  -7.658  12.251 4.374  0.016  -2.574 HBN  SU3 82  
SU3 HBQ  HBQ  H 0 1 N N N -6.341  -7.226  11.329 5.856  1.158  -4.287 HBQ  SU3 83  
SU3 HBQA HBQA H 0 0 N N N -6.251  -6.134  12.248 6.949  -0.327 -4.332 HBQA SU3 84  
SU3 HBR  HBR  H 0 1 N N N -6.802  -7.979  14.507 4.989  -1.745 -5.096 HBR  SU3 85  
SU3 HBRA HBRA H 0 0 N N N -6.893  -9.085  13.577 3.896  -0.259 -5.050 HBRA SU3 86  
SU3 HBS  HBS  H 0 1 N N N -18.303 -15.315 18.018 -7.173 -0.436 -1.288 HBS  SU3 87  
SU3 HBSA HBSA H 0 0 N N N -18.069 -15.241 19.784 -5.655 0.005  -0.470 HBSA SU3 88  
SU3 HBT  HBT  H 0 1 N N N -19.760 -13.611 19.405 -5.402 0.480  -3.320 HBT  SU3 89  
SU3 HBTA HBTA H 0 0 N N N -18.248 -12.629 19.470 -6.859 1.296  -2.703 HBTA SU3 90  
SU3 HBU  HBU  H 0 1 N N N -18.346 -12.080 17.259 -5.631 2.584  -1.150 HBU  SU3 91  
SU3 HBUA HBUA H 0 0 N N N -19.043 -13.678 16.784 -4.230 1.487  -1.208 HBUA SU3 92  
SU3 HBW  HBW  H 0 1 N N N -21.662 -11.473 15.785 -4.027 4.336  -1.420 HBW  SU3 93  
SU3 HBWA HBWA H 0 0 N N N -20.252 -12.480 15.296 -3.283 4.655  -3.004 HBWA SU3 94  
SU3 HBX  HBX  H 0 1 N N N -22.571 -12.778 17.504 -4.181 1.163  -4.267 HBX  SU3 95  
SU3 HBXA HBXA H 0 0 N N N -21.494 -14.033 16.802 -3.103 2.539  -4.601 HBXA SU3 96  
SU3 HBXB HBXB H 0 0 N N N -21.487 -13.731 18.573 -2.760 1.450  -3.235 HBXB SU3 97  
SU3 HBY  HBY  H 0 1 N N N -21.651 -10.632 18.326 -6.103 4.114  -3.059 HBY  SU3 98  
SU3 HBYA HBYA H 0 0 N N N -20.515 -11.468 19.439 -5.055 4.095  -4.498 HBYA SU3 99  
SU3 HBYB HBYB H 0 0 N N N -19.889 -10.295 18.231 -6.134 2.719  -4.164 HBYB SU3 100 
SU3 HBZ  HBZ  H 0 1 N N N -18.075 -5.574  13.153 -0.324 3.350  4.000  HBZ  SU3 101 
SU3 HBZA HBZA H 0 0 N N N -18.671 -6.635  14.474 -1.952 2.655  4.188  HBZA SU3 102 
SU3 HBZB HBZB H 0 0 N N N -16.910 -6.327  14.295 -0.688 1.742  3.330  HBZB SU3 103 
SU3 HCA  HCA  H 0 1 N N N -16.832 -6.499  11.258 -3.170 4.729  2.518  HCA  SU3 104 
SU3 HCAA HCAA H 0 0 N N N -15.659 -7.351  12.318 -1.702 5.141  3.436  HCAA SU3 105 
SU3 HCAB HCAB H 0 0 N N N -16.594 -8.272  11.091 -1.774 5.456  1.686  HCAB SU3 106 
SU3 HD1  HD1  H 0 1 N N N -16.144 -11.350 12.773 -1.467 0.903  2.363  HD1  SU3 107 
SU3 HD1A HD1A H 0 0 N N N -15.223 -10.303 11.681 -0.952 0.796  0.659  HD1A SU3 108 
# 
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 
SU3 C   NAV  SING N N 1   
SU3 N   CAF  SING N N 2   
SU3 N   CA   SING N N 3   
SU3 O   C    DOUB N N 4   
SU3 CA  C    SING N N 5   
SU3 CB  CA   SING N N 6   
SU3 CG  CB   SING N N 7   
SU3 CG  OD2  SING N N 8   
SU3 CAF OAG  DOUB N N 9   
SU3 CAH CAF  SING N N 10  
SU3 CAH NAI  SING N N 11  
SU3 NAI CAJ  SING N N 12  
SU3 CAJ OAK  SING N N 13  
SU3 OAK CBW  SING N N 14  
SU3 CAL CAH  SING N N 15  
SU3 CAL CBZ  SING N N 16  
SU3 OAM CAJ  DOUB N N 17  
SU3 CAO NAQ  SING N N 18  
SU3 OAP CAO  DOUB N N 19  
SU3 NAQ CBB  SING N N 20  
SU3 NAQ CBE  SING N N 21  
SU3 CAR CAZ  SING N N 22  
SU3 CAS CAR  SING N N 23  
SU3 CAT CAL  SING N N 24  
SU3 NAV CAX  SING N N 25  
SU3 CAX CAZ  SING N N 26  
SU3 CAX CBA  SING N N 27  
SU3 CAY CAX  SING N N 28  
SU3 CAY OBL  DOUB N N 29  
SU3 CAZ CBA  SING N N 30  
SU3 CBB CBC  SING N N 31  
SU3 CBC CBD  DOUB Y N 32  
SU3 CBC CBF  SING Y N 33  
SU3 CBD CBI  SING Y N 34  
SU3 CBE CBD  SING N N 35  
SU3 CBF CBG  DOUB Y N 36  
SU3 CBG CBH  SING Y N 37  
SU3 CBI CBH  DOUB Y N 38  
SU3 CBI CBJ  SING N N 39  
SU3 CBJ CBS  SING N N 40  
SU3 NBK CAY  SING N N 41  
SU3 SBM NBK  SING N N 42  
SU3 SBM OBP  DOUB N N 43  
SU3 CBN SBM  SING N N 44  
SU3 CBN CBR  SING N N 45  
SU3 OBO SBM  DOUB N N 46  
SU3 CBQ CBN  SING N N 47  
SU3 CBQ CBR  SING N N 48  
SU3 CBS CBT  SING N N 49  
SU3 CBU CBT  SING N N 50  
SU3 CBV CBU  SING N N 51  
SU3 CBV CBX  SING N N 52  
SU3 CBV CBY  SING N N 53  
SU3 CBW CBV  SING N N 54  
SU3 CCA CAL  SING N N 55  
SU3 CD1 N    SING N N 56  
SU3 CD1 CG   SING N N 57  
SU3 OD2 CAO  SING N N 58  
SU3 CA  HA   SING N N 59  
SU3 CB  HB   SING N N 60  
SU3 CB  HBA  SING N N 61  
SU3 CG  HG   SING N N 62  
SU3 CAH HAH  SING N N 63  
SU3 NAI HNAI SING N N 64  
SU3 CAR HAR  SING N N 65  
SU3 CAR HARA SING N N 66  
SU3 CAS HAS  SING N N 67  
SU3 CAS HASA SING N N 68  
SU3 CAS HASB SING N N 69  
SU3 CAT HAT  SING N N 70  
SU3 CAT HATA SING N N 71  
SU3 CAT HATB SING N N 72  
SU3 NAV HNAV SING N N 73  
SU3 CAZ HAZ  SING N N 74  
SU3 CBA HBAA SING N N 75  
SU3 CBA HBAB SING N N 76  
SU3 CBB HBB  SING N N 77  
SU3 CBB H20  SING N N 78  
SU3 CBE HBE  SING N N 79  
SU3 CBE H22  SING N N 80  
SU3 CBF HBF  SING N N 81  
SU3 CBG HBG  SING N N 82  
SU3 CBH HBH  SING N N 83  
SU3 CBJ HBJ  SING N N 84  
SU3 CBJ HBJA SING N N 85  
SU3 NBK HNBK SING N N 86  
SU3 CBN HBN  SING N N 87  
SU3 CBQ HBQ  SING N N 88  
SU3 CBQ HBQA SING N N 89  
SU3 CBR HBR  SING N N 90  
SU3 CBR HBRA SING N N 91  
SU3 CBS HBS  SING N N 92  
SU3 CBS HBSA SING N N 93  
SU3 CBT HBT  SING N N 94  
SU3 CBT HBTA SING N N 95  
SU3 CBU HBU  SING N N 96  
SU3 CBU HBUA SING N N 97  
SU3 CBW HBW  SING N N 98  
SU3 CBW HBWA SING N N 99  
SU3 CBX HBX  SING N N 100 
SU3 CBX HBXA SING N N 101 
SU3 CBX HBXB SING N N 102 
SU3 CBY HBY  SING N N 103 
SU3 CBY HBYA SING N N 104 
SU3 CBY HBYB SING N N 105 
SU3 CBZ HBZ  SING N N 106 
SU3 CBZ HBZA SING N N 107 
SU3 CBZ HBZB SING N N 108 
SU3 CCA HCA  SING N N 109 
SU3 CCA HCAA SING N N 110 
SU3 CCA HCAB SING N N 111 
SU3 CD1 HD1  SING N N 112 
SU3 CD1 HD1A SING N N 113 
# 
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 
SU3 SMILES           ACDLabs              12.01 "O=S(=O)(NC(=O)C5(NC(=O)C2N3C(=O)C(NC(=O)OCC(C)(C)CCCCc1cccc4c1CN(C(=O)OC(C2)C3)C4)C(C)(C)C)CC5CC)C6CC6"                                                                                                                                                                                           
SU3 InChI            InChI                1.03  "InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1" 
SU3 InChIKey         InChI                1.03  KUQWGLQLLVFLSM-ONAXAZCASA-N                                                                                                                                                                                                                                                                        
SU3 SMILES_CANONICAL CACTVS               3.370 "CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc4cccc5C[N@@](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6"                                                                                                                                                            
SU3 SMILES           CACTVS               3.370 "CC[CH]1C[C]1(NC(=O)[CH]2C[CH]3C[N]2C(=O)[CH](NC(=O)OCC(C)(C)CCCCc4cccc5C[N](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6"                                                                                                                                                                         
SU3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)(C)C"                                                                                                                                                                     
SU3 SMILES           "OpenEye OEToolkits" 1.7.2 "CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)(C)C"                                                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           SU3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SU3 "Create component" 2011-08-04 RCSB 
SU3 "Modify synonyms"  2011-08-25 RCSB 
SU3 "Initial release"  2012-08-31 RCSB 
SU3 "Modify synonyms"  2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 SU3 vaniprevir ? ? 
2 SU3 MK-7009    ? ? 
# 
