data_WGI
# 
_chem_comp.id                                    WGI 
_chem_comp.name                                  "benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-12 
_chem_comp.pdbx_modified_date                    2023-08-25 
_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                        457.563 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WGI 
_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        8STZ 
_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 
WGI N1  N1  N 0 1 N N N -9.147  -15.030 -18.557 -1.136 0.706  -0.089 N1  WGI 1  
WGI N3  N2  N 0 1 N N N -15.168 -16.436 -15.942 5.540  -3.442 -1.392 N3  WGI 2  
WGI C4  C1  C 0 1 N N S -9.327  -13.764 -17.848 0.240  1.195  -0.267 C4  WGI 3  
WGI C5  C2  C 0 1 N N N -8.458  -12.786 -18.659 0.237  2.705  0.056  C5  WGI 4  
WGI C6  C3  C 0 1 N N N -10.797 -13.361 -17.957 1.167  0.468  0.672  C6  WGI 5  
WGI C7  C4  C 0 1 N N N -15.207 -16.290 -17.393 4.348  -4.052 -0.791 C7  WGI 6  
WGI C8  C5  C 0 1 N N N -14.623 -14.902 -17.596 3.770  -2.979 0.158  C8  WGI 7  
WGI C10 C6  C 0 1 N N S -13.744 -14.661 -16.378 4.299  -1.674 -0.482 C10 WGI 8  
WGI C13 C7  C 0 1 N N N -12.794 -10.868 -16.475 3.774  0.684  2.514  C13 WGI 9  
WGI C15 C8  C 0 1 Y N N -11.790 -18.347 -19.285 -4.694 -2.437 -0.061 C15 WGI 10 
WGI C17 C9  C 0 1 Y N N -14.021 -19.285 -19.318 -6.962 -2.411 -0.829 C17 WGI 11 
WGI C20 C10 C 0 1 Y N N -12.227 -17.356 -20.164 -5.127 -2.785 1.205  C20 WGI 12 
WGI C21 C11 C 0 1 N N N -6.336  -14.120 -18.256 -1.545 3.365  -1.597 C21 WGI 13 
WGI C22 C12 C 0 1 N N N -5.348  -13.025 -17.857 -0.765 4.600  -2.060 C22 WGI 14 
WGI C24 C13 C 0 1 N N N -5.880  -11.823 -20.057 -0.818 5.518  0.265  C24 WGI 15 
WGI C1  C14 C 0 1 N N N -9.813  -16.169 -18.228 -1.553 -0.559 -0.293 C1  WGI 16 
WGI C11 C15 C 0 1 N N N -13.609 -13.211 -15.907 4.662  -0.656 0.601  C11 WGI 17 
WGI C12 C16 C 0 1 N N S -12.762 -12.345 -16.866 3.397  -0.240 1.354  C12 WGI 18 
WGI C14 C17 C 0 1 N N N -10.363 -18.402 -18.790 -3.222 -2.264 -0.333 C14 WGI 19 
WGI C16 C18 C 0 1 Y N N -12.702 -19.309 -18.860 -5.612 -2.252 -1.079 C16 WGI 20 
WGI C18 C19 C 0 1 Y N N -14.434 -18.295 -20.194 -7.394 -2.765 0.435  C18 WGI 21 
WGI C19 C20 C 0 1 Y N N -13.542 -17.331 -20.626 -6.477 -2.950 1.452  C19 WGI 22 
WGI C2  C21 C 0 1 N N N -7.386  -13.708 -19.297 -1.246 3.094  -0.131 C2  WGI 23 
WGI C23 C22 C 0 1 N N N -4.813  -12.231 -19.040 -1.160 5.801  -1.199 C23 WGI 24 
WGI C25 C23 C 0 1 N N N -6.760  -12.992 -20.491 -1.598 4.289  0.740  C25 WGI 25 
WGI C3  C24 C 0 1 N N N -8.218  -14.930 -19.701 -1.984 1.829  0.357  C3  WGI 26 
WGI C9  C25 C 0 1 N N N -14.376 -15.561 -15.337 5.536  -2.107 -1.238 C9  WGI 27 
WGI N2  N3  N 0 1 N N N -11.356 -12.795 -16.885 2.495  0.467  0.441  N2  WGI 28 
WGI O1  O1  O 0 1 N N N -9.623  -17.178 -19.098 -2.845 -0.883 -0.094 O1  WGI 29 
WGI O2  O2  O 0 1 N N N -10.539 -16.234 -17.255 -0.763 -1.408 -0.656 O2  WGI 30 
WGI O3  O3  O 0 1 N N N -11.418 -13.563 -19.006 0.719  -0.116 1.636  O3  WGI 31 
WGI O5  O4  O 0 1 N N N -14.174 -15.498 -14.119 6.401  -1.359 -1.641 O5  WGI 32 
WGI O6  O5  O 0 1 N N N -14.101 -10.317 -16.587 4.531  1.789  2.016  O6  WGI 33 
WGI H1  H1  H 0 1 N N N -15.690 -17.132 -15.449 6.243  -3.940 -1.839 H1  WGI 34 
WGI H2  H2  H 0 1 N N N -8.999  -13.817 -16.799 0.558  1.037  -1.298 H2  WGI 35 
WGI H3  H3  H 0 1 N N N -7.993  -12.035 -18.003 0.554  2.880  1.084  H3  WGI 36 
WGI H4  H4  H 0 1 N N N -9.053  -12.279 -19.433 0.873  3.250  -0.641 H4  WGI 37 
WGI H5  H5  H 0 1 N N N -16.238 -16.347 -17.771 3.622  -4.302 -1.564 H5  WGI 38 
WGI H6  H6  H 0 1 N N N -14.592 -17.057 -17.887 4.623  -4.945 -0.230 H6  WGI 39 
WGI H7  H7  H 0 1 N N N -14.024 -14.866 -18.518 2.680  -3.001 0.154  H7  WGI 40 
WGI H8  H8  H 0 1 N N N -15.424 -14.150 -17.649 4.158  -3.103 1.169  H8  WGI 41 
WGI H9  H9  H 0 1 N N N -12.737 -15.044 -16.600 3.559  -1.257 -1.164 H9  WGI 42 
WGI H10 H10 H 0 1 N N N -12.454 -10.769 -15.433 2.868  1.051  2.996  H10 WGI 43 
WGI H11 H11 H 0 1 N N N -12.115 -10.310 -17.137 4.373  0.131  3.238  H11 WGI 44 
WGI H12 H12 H 0 1 N N N -14.720 -20.040 -18.989 -7.679 -2.266 -1.625 H12 WGI 45 
WGI H13 H13 H 0 1 N N N -11.535 -16.595 -20.492 -4.411 -2.930 2.000  H13 WGI 46 
WGI H14 H14 H 0 1 N N N -6.866  -14.446 -17.349 -2.613 3.542  -1.723 H14 WGI 47 
WGI H15 H15 H 0 1 N N N -5.761  -14.963 -18.668 -1.247 2.503  -2.194 H15 WGI 48 
WGI H16 H16 H 0 1 N N N -4.498  -13.494 -17.339 0.304  4.414  -1.957 H16 WGI 49 
WGI H17 H17 H 0 1 N N N -5.856  -12.330 -17.172 -0.999 4.807  -3.104 H17 WGI 50 
WGI H18 H18 H 0 1 N N N -5.379  -11.411 -20.946 0.251  5.329  0.359  H18 WGI 51 
WGI H19 H19 H 0 1 N N N -6.519  -11.050 -19.605 -1.090 6.380  0.875  H19 WGI 52 
WGI H20 H20 H 0 1 N N N -13.132 -13.207 -14.916 5.369  -1.104 1.299  H20 WGI 53 
WGI H21 H21 H 0 1 N N N -14.614 -12.771 -15.832 5.114  0.221  0.138  H21 WGI 54 
WGI H22 H22 H 0 1 N N N -13.183 -12.444 -17.878 2.898  -1.127 1.744  H22 WGI 55 
WGI H23 H23 H 0 1 N N N -10.372 -18.546 -17.699 -2.652 -2.917 0.328  H23 WGI 56 
WGI H24 H24 H 0 1 N N N -9.855  -19.253 -19.268 -3.011 -2.524 -1.370 H24 WGI 57 
WGI H25 H25 H 0 1 N N N -12.387 -20.079 -18.171 -5.273 -1.984 -2.069 H25 WGI 58 
WGI H26 H26 H 0 1 N N N -15.457 -18.276 -20.541 -8.450 -2.889 0.630  H26 WGI 59 
WGI H27 H27 H 0 1 N N N -13.862 -16.564 -21.316 -6.815 -3.226 2.440  H27 WGI 60 
WGI H28 H28 H 0 1 N N N -4.062  -12.846 -19.557 -0.614 6.683  -1.535 H28 WGI 61 
WGI H29 H29 H 0 1 N N N -4.337  -11.317 -18.655 -2.231 5.980  -1.294 H29 WGI 62 
WGI H30 H30 H 0 1 N N N -7.564  -12.611 -21.138 -1.337 4.072  1.776  H30 WGI 63 
WGI H31 H31 H 0 1 N N N -6.145  -13.710 -21.054 -2.667 4.488  0.669  H31 WGI 64 
WGI H32 H32 H 0 1 N N N -8.756  -14.758 -20.645 -2.969 1.763  -0.105 H32 WGI 65 
WGI H33 H33 H 0 1 N N N -7.594  -15.831 -19.794 -2.073 1.837  1.443  H33 WGI 66 
WGI H34 H34 H 0 1 N N N -10.801 -12.671 -16.063 2.854  0.934  -0.330 H34 WGI 67 
WGI H35 H35 H 0 1 N N N -14.081 -9.401  -16.337 4.805  2.417  2.698  H35 WGI 68 
# 
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 
WGI C19 C18 DOUB Y N 1  
WGI C19 C20 SING Y N 2  
WGI C25 C24 SING N N 3  
WGI C25 C2  SING N N 4  
WGI C18 C17 SING Y N 5  
WGI C20 C15 DOUB Y N 6  
WGI C24 C23 SING N N 7  
WGI C3  C2  SING N N 8  
WGI C3  N1  SING N N 9  
WGI C17 C16 DOUB Y N 10 
WGI C2  C5  SING N N 11 
WGI C2  C21 SING N N 12 
WGI C15 C16 SING Y N 13 
WGI C15 C14 SING N N 14 
WGI O1  C14 SING N N 15 
WGI O1  C1  SING N N 16 
WGI C23 C22 SING N N 17 
WGI O3  C6  DOUB N N 18 
WGI C5  C4  SING N N 19 
WGI N1  C1  SING N N 20 
WGI N1  C4  SING N N 21 
WGI C21 C22 SING N N 22 
WGI C1  O2  DOUB N N 23 
WGI C6  C4  SING N N 24 
WGI C6  N2  SING N N 25 
WGI C8  C7  SING N N 26 
WGI C8  C10 SING N N 27 
WGI C7  N3  SING N N 28 
WGI N2  C12 SING N N 29 
WGI C12 C13 SING N N 30 
WGI C12 C11 SING N N 31 
WGI O6  C13 SING N N 32 
WGI C10 C11 SING N N 33 
WGI C10 C9  SING N N 34 
WGI N3  C9  SING N N 35 
WGI C9  O5  DOUB N N 36 
WGI N3  H1  SING N N 37 
WGI C4  H2  SING N N 38 
WGI C5  H3  SING N N 39 
WGI C5  H4  SING N N 40 
WGI C7  H5  SING N N 41 
WGI C7  H6  SING N N 42 
WGI C8  H7  SING N N 43 
WGI C8  H8  SING N N 44 
WGI C10 H9  SING N N 45 
WGI C13 H10 SING N N 46 
WGI C13 H11 SING N N 47 
WGI C17 H12 SING N N 48 
WGI C20 H13 SING N N 49 
WGI C21 H14 SING N N 50 
WGI C21 H15 SING N N 51 
WGI C22 H16 SING N N 52 
WGI C22 H17 SING N N 53 
WGI C24 H18 SING N N 54 
WGI C24 H19 SING N N 55 
WGI C11 H20 SING N N 56 
WGI C11 H21 SING N N 57 
WGI C12 H22 SING N N 58 
WGI C14 H23 SING N N 59 
WGI C14 H24 SING N N 60 
WGI C16 H25 SING N N 61 
WGI C18 H26 SING N N 62 
WGI C19 H27 SING N N 63 
WGI C23 H28 SING N N 64 
WGI C23 H29 SING N N 65 
WGI C25 H30 SING N N 66 
WGI C25 H31 SING N N 67 
WGI C3  H32 SING N N 68 
WGI C3  H33 SING N N 69 
WGI N2  H34 SING N N 70 
WGI O6  H35 SING N N 71 
# 
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 
WGI SMILES           ACDLabs              12.01 "O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1"                                                                                                                                               
WGI InChI            InChI                1.06  "InChI=1S/C25H35N3O5/c29-15-20(13-19-9-12-26-22(19)30)27-23(31)21-14-25(10-5-2-6-11-25)17-28(21)24(32)33-16-18-7-3-1-4-8-18/h1,3-4,7-8,19-21,29H,2,5-6,9-17H2,(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1" 
WGI InChIKey         InChI                1.06  FJAFSQQJWASIET-ACRUOGEOSA-N                                                                                                                                                                          
WGI SMILES_CANONICAL CACTVS               3.385 "OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4"                                                                                                                                 
WGI SMILES           CACTVS               3.385 "OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCCCC3)CN2C(=O)OCc4ccccc4"                                                                                                                                      
WGI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CC3(CCCCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO"                                                                                                                               
WGI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CC3(CCCCC3)CC2C(=O)NC(CC4CCNC4=O)CO"                                                                                                                                             
# 
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 
WGI "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate"                             
WGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) (3~{S})-3-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WGI "Create component" 2023-05-12 RCSB 
WGI "Initial release"  2023-08-30 RCSB 
# 
