data_WGE
# 
_chem_comp.id                                    WGE 
_chem_comp.name                                  "benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H33 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                        443.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WGE 
_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        8STY 
_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 
WGE N1  N1  N 0 1 N N N 18.179 -14.466 -17.656 -1.120 0.735  -0.879 N1  WGE 1  
WGE N3  N2  N 0 1 N N N 11.511 -16.083 -15.680 5.563  -3.576 -0.391 N3  WGE 2  
WGE C4  C1  C 0 1 N N S 17.708 -13.229 -17.023 0.268  1.140  -1.153 C4  WGE 3  
WGE C5  C2  C 0 1 N N N 18.481 -12.135 -17.780 0.267  2.671  -1.365 C5  WGE 4  
WGE C6  C3  C 0 1 N N N 16.221 -12.962 -17.219 1.147  0.783  0.018  C6  WGE 5  
WGE C7  C4  C 0 1 N N N 11.712 -15.947 -17.122 4.340  -3.949 0.329  C7  WGE 6  
WGE C8  C5  C 0 1 N N N 12.403 -14.587 -17.248 3.733  -2.619 0.827  C8  WGE 7  
WGE C10 C6  C 0 1 N N S 13.098 -14.394 -15.912 4.303  -1.610 -0.196 C10 WGE 8  
WGE C13 C7  C 0 1 N N N 14.055 -10.572 -15.840 3.674  1.628  1.788  C13 WGE 9  
WGE C15 C8  C 0 1 Y N N 15.963 -17.998 -18.567 -4.698 -2.220 0.125  C15 WGE 10 
WGE C17 C9  C 0 1 Y N N 13.787 -19.069 -18.661 -6.920 -2.510 -0.717 C17 WGE 11 
WGE C20 C10 C 0 1 Y N N 15.523 -17.086 -19.528 -5.201 -2.080 1.405  C20 WGE 12 
WGE C21 C11 C 0 1 N N N 20.595 -12.007 -19.165 -0.817 3.331  0.828  C21 WGE 13 
WGE C22 C12 C 0 1 N N N 22.060 -12.209 -18.829 -1.762 4.514  1.171  C22 WGE 14 
WGE C24 C13 C 0 1 N N N 20.705 -12.857 -16.885 -1.573 4.411  -1.263 C24 WGE 15 
WGE C1  C14 C 0 1 N N N 17.631 -15.676 -17.354 -1.534 -0.521 -0.621 C1  WGE 16 
WGE C11 C15 C 0 1 N N N 13.254 -12.955 -15.404 4.629  -0.281 0.489  C11 WGE 17 
WGE C12 C16 C 0 1 N N S 14.135 -12.040 -16.270 3.337  0.362  0.998  C12 WGE 18 
WGE C14 C17 C 0 1 N N N 17.368 -17.935 -18.008 -3.212 -2.141 -0.114 C14 WGE 19 
WGE C16 C18 C 0 1 Y N N 15.078 -18.991 -18.139 -5.557 -2.438 -0.936 C16 WGE 20 
WGE C18 C19 C 0 1 Y N N 13.369 -18.149 -19.614 -7.423 -2.376 0.564  C18 WGE 21 
WGE C19 C20 C 0 1 Y N N 14.230 -17.155 -20.049 -6.563 -2.158 1.624  C19 WGE 22 
WGE C2  C21 C 0 1 N N N 19.796 -12.841 -18.140 -1.034 3.111  -0.671 C2  WGE 23 
WGE C23 C22 C 0 1 N N N 22.127 -12.620 -17.371 -1.664 5.412  -0.089 C23 WGE 24 
WGE C3  C23 C 0 1 N N N 19.281 -14.214 -18.611 -1.982 1.932  -0.927 C3  WGE 25 
WGE C9  C24 C 0 1 N N N 12.268 -15.250 -14.976 5.567  -2.268 -0.703 C9  WGE 26 
WGE N2  N3  N 0 1 N N N 15.563 -12.396 -16.197 2.483  0.709  -0.140 N2  WGE 27 
WGE O1  O1  O 0 1 N N N 17.997 -16.640 -18.213 -2.837 -0.765 -0.385 O1  WGE 28 
WGE O2  O2  O 0 1 N N N 16.879 -15.853 -16.415 -0.732 -1.434 -0.601 O2  WGE 29 
WGE O3  O3  O 0 1 N N N 15.699 -13.256 -18.287 0.651  0.561  1.102  O3  WGE 30 
WGE O4  O4  O 0 1 N N N 12.781 -10.018 -16.167 4.463  2.500  0.976  O4  WGE 31 
WGE O5  O5  O 0 1 N N N 12.315 -15.146 -13.745 6.456  -1.699 -1.299 O5  WGE 32 
WGE H1  H1  H 0 1 N N N 10.872 -16.733 -15.269 6.280  -4.192 -0.610 H1  WGE 33 
WGE H2  H2  H 0 1 N N N 17.965 -13.205 -15.954 0.629  0.641  -2.053 H2  WGE 34 
WGE H3  H3  H 0 1 N N N 18.663 -11.261 -17.138 1.133  3.127  -0.887 H3  WGE 35 
WGE H4  H4  H 0 1 N N N 17.939 -11.820 -18.684 0.242  2.913  -2.428 H4  WGE 36 
WGE H5  H5  H 0 1 N N N 10.751 -15.953 -17.657 3.645  -4.452 -0.344 H5  WGE 37 
WGE H6  H6  H 0 1 N N N 12.352 -16.753 -17.509 4.582  -4.595 1.173  H6  WGE 38 
WGE H7  H7  H 0 1 N N N 13.134 -14.596 -18.070 2.644  -2.647 0.784  H7  WGE 39 
WGE H8  H8  H 0 1 N N N 11.665 -13.790 -17.422 4.076  -2.388 1.836  H8  WGE 40 
WGE H9  H9  H 0 1 N N N 14.102 -14.838 -15.982 3.597  -1.454 -1.012 H9  WGE 41 
WGE H10 H10 H 0 1 N N N 14.209 -10.506 -14.753 2.752  2.133  2.075  H10 WGE 42 
WGE H11 H11 H 0 1 N N N 14.840 -10.001 -16.357 4.235  1.359  2.683  H11 WGE 43 
WGE H12 H12 H 0 1 N N N 13.113 -19.843 -18.325 -7.592 -2.679 -1.546 H12 WGE 44 
WGE H13 H13 H 0 1 N N N 16.194 -16.314 -19.874 -4.529 -1.910 2.233  H13 WGE 45 
WGE H14 H14 H 0 1 N N N 20.328 -10.943 -19.081 0.220  3.600  1.029  H14 WGE 46 
WGE H15 H15 H 0 1 N N N 20.387 -12.358 -20.187 -1.099 2.441  1.390  H15 WGE 47 
WGE H16 H16 H 0 1 N N N 22.488 -12.998 -19.464 -2.783 4.162  1.315  H16 WGE 48 
WGE H17 H17 H 0 1 N N N 22.616 -11.272 -18.984 -1.408 5.047  2.053  H17 WGE 49 
WGE H18 H18 H 0 1 N N N 20.404 -12.060 -16.189 -0.891 4.787  -2.025 H18 WGE 50 
WGE H19 H19 H 0 1 N N N 20.635 -13.831 -16.379 -2.561 4.245  -1.694 H19 WGE 51 
WGE H20 H20 H 0 1 N N N 13.695 -12.997 -14.397 5.301  -0.460 1.328  H20 WGE 52 
WGE H21 H21 H 0 1 N N N 12.252 -12.505 -15.347 5.110  0.388  -0.226 H21 WGE 53 
WGE H22 H22 H 0 1 N N N 13.795 -12.117 -17.313 2.813  -0.341 1.645  H22 WGE 54 
WGE H23 H23 H 0 1 N N N 17.326 -18.139 -16.928 -2.683 -2.495 0.771  H23 WGE 55 
WGE H24 H24 H 0 1 N N N 17.978 -18.705 -18.503 -2.947 -2.765 -0.968 H24 WGE 56 
WGE H25 H25 H 0 1 N N N 15.397 -19.706 -17.395 -5.164 -2.551 -1.935 H25 WGE 57 
WGE H26 H26 H 0 1 N N N 12.369 -18.209 -20.017 -8.488 -2.432 0.734  H26 WGE 58 
WGE H27 H27 H 0 1 N N N 13.903 -16.438 -20.787 -6.956 -2.054 2.625  H27 WGE 59 
WGE H28 H28 H 0 1 N N N 22.715 -13.544 -17.270 -2.555 6.033  -0.185 H28 WGE 60 
WGE H29 H29 H 0 1 N N N 22.596 -11.820 -16.779 -0.768 6.032  -0.046 H29 WGE 61 
WGE H30 H30 H 0 1 N N N 18.912 -14.170 -19.646 -2.443 2.023  -1.911 H30 WGE 62 
WGE H31 H31 H 0 1 N N N 20.063 -14.984 -18.533 -2.747 1.885  -0.152 H31 WGE 63 
WGE H32 H32 H 0 1 N N N 16.062 -12.208 -15.351 2.879  0.887  -1.008 H32 WGE 64 
WGE H33 H33 H 0 1 N N N 12.751 -9.109  -15.893 4.714  3.325  1.414  H33 WGE 65 
# 
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 
WGE C19 C18 DOUB Y N 1  
WGE C19 C20 SING Y N 2  
WGE C18 C17 SING Y N 3  
WGE C20 C15 DOUB Y N 4  
WGE C21 C22 SING N N 5  
WGE C21 C2  SING N N 6  
WGE C22 C23 SING N N 7  
WGE C17 C16 DOUB Y N 8  
WGE C3  C2  SING N N 9  
WGE C3  N1  SING N N 10 
WGE C15 C16 SING Y N 11 
WGE C15 C14 SING N N 12 
WGE O3  C6  DOUB N N 13 
WGE O1  C14 SING N N 14 
WGE O1  C1  SING N N 15 
WGE C2  C5  SING N N 16 
WGE C2  C24 SING N N 17 
WGE C5  C4  SING N N 18 
WGE N1  C1  SING N N 19 
WGE N1  C4  SING N N 20 
WGE C23 C24 SING N N 21 
WGE C1  O2  DOUB N N 22 
WGE C8  C7  SING N N 23 
WGE C8  C10 SING N N 24 
WGE C6  C4  SING N N 25 
WGE C6  N2  SING N N 26 
WGE C7  N3  SING N N 27 
WGE C12 N2  SING N N 28 
WGE C12 C13 SING N N 29 
WGE C12 C11 SING N N 30 
WGE O4  C13 SING N N 31 
WGE C10 C11 SING N N 32 
WGE C10 C9  SING N N 33 
WGE N3  C9  SING N N 34 
WGE C9  O5  DOUB N N 35 
WGE N3  H1  SING N N 36 
WGE C4  H2  SING N N 37 
WGE C5  H3  SING N N 38 
WGE C5  H4  SING N N 39 
WGE C7  H5  SING N N 40 
WGE C7  H6  SING N N 41 
WGE C8  H7  SING N N 42 
WGE C8  H8  SING N N 43 
WGE C10 H9  SING N N 44 
WGE C13 H10 SING N N 45 
WGE C13 H11 SING N N 46 
WGE C17 H12 SING N N 47 
WGE C20 H13 SING N N 48 
WGE C21 H14 SING N N 49 
WGE C21 H15 SING N N 50 
WGE C22 H16 SING N N 51 
WGE C22 H17 SING N N 52 
WGE C24 H18 SING N N 53 
WGE C24 H19 SING N N 54 
WGE C11 H20 SING N N 55 
WGE C11 H21 SING N N 56 
WGE C12 H22 SING N N 57 
WGE C14 H23 SING N N 58 
WGE C14 H24 SING N N 59 
WGE C16 H25 SING N N 60 
WGE C18 H26 SING N N 61 
WGE C19 H27 SING N N 62 
WGE C23 H28 SING N N 63 
WGE C23 H29 SING N N 64 
WGE C3  H30 SING N N 65 
WGE C3  H31 SING N N 66 
WGE N2  H32 SING N N 67 
WGE O4  H33 SING N N 68 
# 
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 
WGE SMILES           ACDLabs              12.01 "O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1"                                                                                                                                         
WGE InChI            InChI                1.06  "InChI=1S/C24H33N3O5/c28-14-19(12-18-8-11-25-21(18)29)26-22(30)20-13-24(9-4-5-10-24)16-27(20)23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,18-20,28H,4-5,8-16H2,(H,25,29)(H,26,30)/t18-,19-,20-/m0/s1" 
WGE InChIKey         InChI                1.06  UPLVOZIJJKLXEQ-UFYCRDLUSA-N                                                                                                                                                                   
WGE SMILES_CANONICAL CACTVS               3.385 "OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4"                                                                                                                           
WGE SMILES           CACTVS               3.385 "OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)OCc4ccccc4"                                                                                                                                
WGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO"                                                                                                                         
WGE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N2CC3(CCCC3)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 
WGE "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate"                             
WGE "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[4.4]nonane-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 
WGE "Create component" 2023-05-12 RCSB 
WGE "Initial release"  2023-08-30 RCSB 
# 
