data_031
# 
_chem_comp.id                                    031 
_chem_comp.name                                  "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H39 N3 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-04-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        601.711 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     031 
_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        3H5B 
_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 
031 O39  O39  O 0 1 N N N 10.787 17.330 20.637 -6.843 1.730  -3.316 O39  031 1  
031 C40  C40  C 0 1 N N N 10.033 16.701 19.606 -8.224 1.620  -2.965 C40  031 2  
031 C2   C2   C 0 1 Y N N 11.769 18.079 20.077 -5.943 1.708  -2.298 C2   031 3  
031 C3   C3   C 0 1 Y N N 12.217 17.856 18.786 -6.380 1.577  -0.988 C3   031 4  
031 C4   C4   C 0 1 Y N N 13.307 18.559 18.263 -5.464 1.555  0.046  C4   031 5  
031 C5   C5   C 0 1 Y N N 13.946 19.516 19.038 -4.112 1.663  -0.225 C5   031 6  
031 C6   C6   C 0 1 Y N N 13.485 19.703 20.325 -3.674 1.794  -1.530 C6   031 7  
031 C7   C7   C 0 1 Y N N 12.442 18.993 20.882 -4.586 1.811  -2.567 C7   031 8  
031 S8   S8   S 0 1 N N N 15.273 20.503 18.459 -2.945 1.635  1.095  S8   031 9  
031 O9   O9   O 0 1 N N N 16.172 20.856 19.606 -1.836 2.412  0.667  O9   031 10 
031 O10  O10  O 0 1 N N N 16.039 19.715 17.448 -3.676 1.912  2.282  O10  031 11 
031 N11  N11  N 0 1 N N N 14.747 21.888 17.804 -2.400 0.078  1.235  N11  031 12 
031 C12  C12  C 0 1 N N N 13.728 21.728 16.789 -3.006 -0.826 2.216  C12  031 13 
031 C13  C13  C 0 1 N N R 13.791 22.866 15.778 -3.728 -1.961 1.487  C13  031 14 
031 C14  C14  C 0 1 N N N 15.219 23.147 15.295 -4.424 -2.892 2.503  C14  031 15 
031 N15  N15  N 0 1 N N N 13.060 22.530 14.552 -4.803 -1.422 0.646  N15  031 16 
031 C45  C45  C 0 1 N N N 13.888 22.013 13.672 -6.005 -1.588 1.226  C45  031 17 
031 O46  O46  O 0 1 N N N 13.522 21.376 12.702 -7.061 -1.228 0.750  O46  031 18 
031 C47  C47  C 0 1 N N N 15.334 22.311 14.023 -5.847 -2.291 2.559  C47  031 19 
031 C16  C16  C 0 1 N N N 14.474 22.935 18.785 -1.312 -0.397 0.377  C16  031 20 
031 C17  C17  C 0 1 N N R 15.257 24.177 18.423 0.020  -0.251 1.115  C17  031 21 
031 O18  O18  O 0 1 N N N 14.788 25.402 18.935 0.031  -1.116 2.253  O18  031 22 
031 C19  C19  C 0 1 N N S 16.762 24.045 18.552 1.168  -0.629 0.176  C19  031 23 
031 N20  N20  N 0 1 N N N 17.383 25.091 17.746 2.447  -0.376 0.843  N20  031 24 
031 C21  C21  C 0 1 N N N 18.266 24.967 16.770 3.555  -0.142 0.111  C21  031 25 
031 O22  O22  O 0 1 N N N 18.526 23.898 16.213 3.491  -0.141 -1.103 O22  031 26 
031 O23  O23  O 0 1 N N N 18.898 26.112 16.399 4.731  0.090  0.723  O23  031 27 
031 C24  C24  C 0 1 N N N 21.074 25.283 15.673 7.179  -0.150 0.562  C24  031 28 
031 C25  C25  C 0 1 N N R 19.757 25.941 15.272 5.881  0.334  -0.128 C25  031 29 
031 C26  C26  C 0 1 N N N 20.174 27.341 14.796 6.097  1.848  -0.322 C26  031 30 
031 C27  C27  C 0 1 N N R 21.323 27.716 15.729 7.618  2.081  -0.337 C27  031 31 
031 O28  O28  O 0 1 N N N 20.843 28.142 17.002 7.982  2.836  0.838  O28  031 32 
031 C29  C29  C 0 1 N N N 21.878 27.807 17.931 9.348  2.474  1.128  C29  031 33 
031 C30  C30  C 0 1 N N N 22.435 26.463 17.451 9.416  0.952  0.871  C30  031 34 
031 C31  C31  C 0 1 N N S 22.060 26.407 15.971 8.276  0.689  -0.135 C31  031 35 
031 C32  C32  C 0 1 N N N 17.187 24.191 20.013 1.065  -2.112 -0.184 C32  031 36 
031 C33  C33  C 0 1 Y N N 19.536 24.964 20.493 1.836  -2.357 -2.553 C33  031 37 
031 C34  C34  C 0 1 Y N N 20.903 24.752 20.543 2.804  -2.673 -3.488 C34  031 38 
031 C35  C35  C 0 1 Y N N 21.382 23.464 20.394 4.054  -3.093 -3.074 C35  031 39 
031 C36  C36  C 0 1 Y N N 20.532 22.422 20.055 4.336  -3.197 -1.724 C36  031 40 
031 C37  C37  C 0 1 Y N N 19.165 22.637 19.930 3.369  -2.881 -0.789 C37  031 41 
031 C38  C38  C 0 1 Y N N 18.686 23.925 20.140 2.120  -2.456 -1.204 C38  031 42 
031 H40  H40  H 0 1 N N N 9.002  16.539 19.952 -8.392 0.676  -2.445 H40  031 43 
031 H40A H40A H 0 0 N N N 10.023 17.345 18.714 -8.500 2.448  -2.312 H40A 031 44 
031 H40B H40B H 0 0 N N N 10.492 15.733 19.355 -8.832 1.650  -3.868 H40B 031 45 
031 H3   H3   H 0 1 N N N 11.715 17.124 18.171 -7.436 1.494  -0.776 H3   031 46 
031 H4   H4   H 0 1 N N N 13.650 18.358 17.259 -5.803 1.453  1.066  H4   031 47 
031 H6   H6   H 0 1 N N N 13.971 20.451 20.934 -2.618 1.879  -1.739 H6   031 48 
031 H7   H7   H 0 1 N N N 12.156 19.142 21.913 -4.244 1.909  -3.587 H7   031 49 
031 H12  H12  H 0 1 N N N 13.889 20.774 16.266 -2.228 -1.242 2.856  H12  031 50 
031 H12A H12A H 0 0 N N N 12.741 21.739 17.274 -3.722 -0.273 2.825  H12A 031 51 
031 H13  H13  H 0 1 N N N 13.365 23.730 16.309 -3.022 -2.527 0.879  H13  031 52 
031 H14  H14  H 0 1 N N N 15.373 24.217 15.090 -4.448 -3.919 2.139  H14  031 53 
031 H14A H14A H 0 0 N N N 15.981 22.890 16.045 -3.938 -2.838 3.478  H14A 031 54 
031 HN15 HN15 H 0 0 N N N 12.081 22.673 14.408 -4.665 -1.001 -0.216 HN15 031 55 
031 H47  H47  H 0 1 N N N 15.840 22.865 13.219 -6.591 -3.080 2.665  H47  031 56 
031 H47A H47A H 0 0 N N N 15.938 21.402 14.160 -5.927 -1.577 3.379  H47A 031 57 
031 H16  H16  H 0 1 N N N 13.399 23.166 18.786 -1.476 -1.445 0.127  H16  031 58 
031 H16A H16A H 0 0 N N N 14.774 22.589 19.785 -1.286 0.195  -0.539 H16A 031 59 
031 H17  H17  H 0 1 N N N 15.035 24.237 17.347 0.143  0.781  1.442  H17  031 60 
031 HO18 HO18 H 0 0 N N N 14.682 25.333 19.877 -0.074 -2.053 2.036  HO18 031 61 
031 H19  H19  H 0 1 N N N 17.081 23.053 18.201 1.107  -0.029 -0.732 H19  031 62 
031 HN20 HN20 H 0 0 N N N 17.103 26.027 17.961 2.498  -0.377 1.812  HN20 031 63 
031 H24  H24  H 0 1 N N N 20.931 24.654 16.564 7.151  0.064  1.631  H24  031 64 
031 H24A H24A H 0 0 N N N 21.450 24.635 14.867 7.339  -1.214 0.388  H24A 031 65 
031 H25  H25  H 0 1 N N N 19.221 25.337 14.525 5.753  -0.162 -1.091 H25  031 66 
031 H26  H26  H 0 1 N N N 20.498 27.328 13.745 5.662  2.169  -1.268 H26  031 67 
031 H26A H26A H 0 0 N N N 19.346 28.064 14.833 5.644  2.398  0.503  H26A 031 68 
031 H27  H27  H 0 1 N N N 21.927 28.523 15.288 7.946  2.557  -1.260 H27  031 69 
031 H29  H29  H 0 1 N N N 22.664 28.577 17.937 10.031 3.002  0.462  H29  031 70 
031 H29A H29A H 0 0 N N N 21.497 27.746 18.961 9.587  2.695  2.168  H29A 031 71 
031 H30  H30  H 0 1 N N N 23.525 26.411 17.588 10.378 0.681  0.436  H30  031 72 
031 H30A H30A H 0 0 N N N 22.026 25.614 18.019 9.247  0.401  1.796  H30A 031 73 
031 H31  H31  H 0 1 N N N 22.954 26.246 15.351 8.619  0.242  -1.068 H31  031 74 
031 H32  H32  H 0 1 N N N 16.966 25.212 20.358 1.215  -2.715 0.711  H32  031 75 
031 H32A H32A H 0 0 N N N 16.634 23.466 20.628 0.078  -2.318 -0.600 H32A 031 76 
031 H33  H33  H 0 1 N N N 19.131 25.937 20.728 0.859  -2.030 -2.876 H33  031 77 
031 H34  H34  H 0 1 N N N 21.583 25.577 20.696 2.584  -2.591 -4.542 H34  031 78 
031 H35  H35  H 0 1 N N N 22.433 23.266 20.544 4.811  -3.339 -3.804 H35  031 79 
031 H36  H36  H 0 1 N N N 20.936 21.435 19.887 5.313  -3.526 -1.401 H36  031 80 
031 H37  H37  H 0 1 N N N 18.495 21.828 19.677 3.589  -2.963 0.265  H37  031 81 
# 
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 
031 C40 O39  SING N N 1  
031 C2  O39  SING N N 2  
031 C40 H40  SING N N 3  
031 C40 H40A SING N N 4  
031 C40 H40B SING N N 5  
031 C3  C2   DOUB Y N 6  
031 C2  C7   SING Y N 7  
031 C4  C3   SING Y N 8  
031 C3  H3   SING N N 9  
031 C4  C5   DOUB Y N 10 
031 C4  H4   SING N N 11 
031 S8  C5   SING N N 12 
031 C5  C6   SING Y N 13 
031 C6  C7   DOUB Y N 14 
031 C6  H6   SING N N 15 
031 C7  H7   SING N N 16 
031 O10 S8   DOUB N N 17 
031 N11 S8   SING N N 18 
031 S8  O9   DOUB N N 19 
031 C12 N11  SING N N 20 
031 N11 C16  SING N N 21 
031 C13 C12  SING N N 22 
031 C12 H12  SING N N 23 
031 C12 H12A SING N N 24 
031 N15 C13  SING N N 25 
031 C14 C13  SING N N 26 
031 C13 H13  SING N N 27 
031 C47 C14  SING N N 28 
031 C14 H14  SING N N 29 
031 C14 H14A SING N N 30 
031 C45 N15  SING N N 31 
031 N15 HN15 SING N N 32 
031 O46 C45  DOUB N N 33 
031 C45 C47  SING N N 34 
031 C47 H47  SING N N 35 
031 C47 H47A SING N N 36 
031 C17 C16  SING N N 37 
031 C16 H16  SING N N 38 
031 C16 H16A SING N N 39 
031 C17 C19  SING N N 40 
031 C17 O18  SING N N 41 
031 C17 H17  SING N N 42 
031 O18 HO18 SING N N 43 
031 N20 C19  SING N N 44 
031 C19 C32  SING N N 45 
031 C19 H19  SING N N 46 
031 C21 N20  SING N N 47 
031 N20 HN20 SING N N 48 
031 O22 C21  DOUB N N 49 
031 O23 C21  SING N N 50 
031 C25 O23  SING N N 51 
031 C25 C24  SING N N 52 
031 C24 C31  SING N N 53 
031 C24 H24  SING N N 54 
031 C24 H24A SING N N 55 
031 C26 C25  SING N N 56 
031 C25 H25  SING N N 57 
031 C26 C27  SING N N 58 
031 C26 H26  SING N N 59 
031 C26 H26A SING N N 60 
031 C27 C31  SING N N 61 
031 C27 O28  SING N N 62 
031 C27 H27  SING N N 63 
031 O28 C29  SING N N 64 
031 C30 C29  SING N N 65 
031 C29 H29  SING N N 66 
031 C29 H29A SING N N 67 
031 C31 C30  SING N N 68 
031 C30 H30  SING N N 69 
031 C30 H30A SING N N 70 
031 C31 H31  SING N N 71 
031 C32 C38  SING N N 72 
031 C32 H32  SING N N 73 
031 C32 H32A SING N N 74 
031 C38 C33  DOUB Y N 75 
031 C33 C34  SING Y N 76 
031 C33 H33  SING N N 77 
031 C35 C34  DOUB Y N 78 
031 C34 H34  SING N N 79 
031 C36 C35  SING Y N 80 
031 C35 H35  SING N N 81 
031 C37 C36  DOUB Y N 82 
031 C36 H36  SING N N 83 
031 C37 C38  SING Y N 84 
031 C37 H37  SING N N 85 
# 
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 
031 SMILES           ACDLabs              10.04 "O=C1NC(CC1)CN(S(=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3C(OCC3)C4)Cc5ccccc5" 
031 SMILES_CANONICAL CACTVS               3.341 "COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CCO[C@@H]4C3)C[C@H]5CCC(=O)N5" 
031 SMILES           CACTVS               3.341 "COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4CCO[CH]4C3)C[CH]5CCC(=O)N5" 
031 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)[N@@](C[C@H]2CCC(=O)N2)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@@H]4C[C@@H]5CCO[C@@H]5C4)O" 
031 SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)N(CC2CCC(=O)N2)CC(C(Cc3ccccc3)NC(=O)OC4CC5CCOC5C4)O" 
031 InChI            InChI                1.03  
"InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1" 
031 InChIKey         InChI                1.03  RPIALZPTIFOQGC-CXLNPQPMSA-N 
# 
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 
031 "SYSTEMATIC NAME" ACDLabs              10.04 "(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate"                       
031 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[[(2R)-5-oxopyrrolidin-2-yl]methyl]amino]-1-phenyl-butan-2-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
031 "Create component"     2009-04-22 RCSB 
031 "Modify aromatic_flag" 2011-06-04 RCSB 
031 "Modify descriptor"    2011-06-04 RCSB 
# 
