data_YGB
# 
_chem_comp.id                                    YGB 
_chem_comp.name                                  "(3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 Cl2 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-13 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        438.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YGB 
_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        7G57 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
YGB C01  C1  C  0 1 N N S N N N -14.126 10.717 49.250 -1.924 -2.320 -0.679 C01  YGB 1  
YGB C02  C2  C  0 1 N N N N N N -15.163 9.509  49.303 -1.051 -2.304 0.587  C02  YGB 2  
YGB N03  N1  N  0 1 N N N N N N -14.650 8.472  48.230 0.242  -1.705 0.229  N03  YGB 3  
YGB C04  C3  C  0 1 N N N N N N -13.286 9.073  47.621 0.238  -1.394 -1.210 C04  YGB 4  
YGB C05  C4  C  0 1 N N R N N N -12.812 10.110 48.707 -1.254 -1.247 -1.592 C05  YGB 5  
YGB C06  C5  C  0 1 N N N N N N -11.780 10.024 50.031 -1.767 0.099  -1.050 C06  YGB 6  
YGB C07  C6  C  0 1 N N N N N N -12.470 10.898 51.149 -3.046 -0.191 -0.249 C07  YGB 7  
YGB C11  C7  C  0 1 N N N N N N -11.531 11.693 52.036 -4.206 0.571  -0.837 C11  YGB 8  
YGB O12  O1  O  0 1 N N N N N N -11.445 12.908 51.878 -4.037 1.282  -1.805 O12  YGB 9  
YGB C15  C8  C  0 1 Y N N N N N -9.645  11.110 55.200 -7.807 0.910  -0.065 C15  YGB 10 
YGB C19  C9  C  0 1 Y N N N N N -10.646 10.765 56.130 -8.750 -0.019 -0.346 C19  YGB 11 
YGB C20  C10 C  0 1 N N N N N N -14.707 7.078  47.868 1.264  -1.478 1.078  C20  YGB 12 
YGB C23  C11 C  0 1 N N N N N N -13.671 5.203  46.684 3.461  -0.705 1.597  C23  YGB 13 
YGB C24  C12 C  0 1 Y N N N N N -12.587 5.106  45.683 4.649  -0.077 0.914  C24  YGB 14 
YGB C25  C13 C  0 1 Y N N N N N -11.903 3.977  45.547 4.755  1.299  0.838  C25  YGB 15 
YGB C26  C14 C  0 1 Y N N N N N -10.878 3.907  44.592 5.845  1.876  0.211  C26  YGB 16 
YGB C27  C15 C  0 1 Y N N N N N -10.564 4.998  43.785 6.830  1.075  -0.339 C27  YGB 17 
YGB C28  C16 C  0 1 Y N N N N N -11.256 6.139  43.930 6.724  -0.302 -0.262 C28  YGB 18 
YGB C08  C17 C  0 1 N N N N N N -13.654 11.778 50.325 -3.302 -1.706 -0.357 C08  YGB 19 
YGB N13  N2  N  0 1 N N N N N N -10.755 11.029 53.063 -5.432 0.463  -0.287 N13  YGB 20 
YGB C14  C18 C  0 1 N N N N N N -9.867  11.835 53.894 -6.559 1.203  -0.858 C14  YGB 21 
YGB N16  N3  N  0 1 Y N N N N N -8.473  10.687 55.660 -8.212 1.527  1.069  N16  YGB 22 
YGB N17  N4  N  0 1 Y N N N N N -8.697  10.075 56.885 -9.326 0.999  1.440  N17  YGB 23 
YGB N18  N5  N  0 1 Y N N N N N -10.047 10.133 57.145 -9.674 0.073  0.617  N18  YGB 24 
YGB O21  O2  O  0 1 N N N N N N -13.588 6.435  47.326 2.403  -0.920 0.627  O21  YGB 25 
YGB O22  O3  O  0 1 N N N N N N -15.545 6.421  48.484 1.157  -1.776 2.251  O22  YGB 26 
YGB C29  C19 C  0 1 Y N N N N N -12.264 6.235  44.856 5.635  -0.878 0.369  C29  YGB 27 
YGB CL30 CL1 CL 0 0 N N N N N N -9.972  2.452  44.394 5.977  3.604  0.114  CL30 YGB 28 
YGB CL31 CL2 CL 0 0 N N N N N N -10.871 7.489  42.933 7.959  -1.308 -0.953 CL31 YGB 29 
YGB H09  H1  H  0 1 N N N N N N -14.495 11.337 48.419 -1.983 -3.304 -1.144 H09  YGB 30 
YGB H32  H2  H  0 1 N N N N N N -15.173 9.054  50.304 -1.533 -1.707 1.361  H32  YGB 31 
YGB H33  H3  H  0 1 N N N N N N -16.175 9.858  49.048 -0.900 -3.323 0.945  H33  YGB 32 
YGB H34  H4  H  0 1 N N N N N N -12.536 8.280  47.483 0.769  -0.461 -1.397 H34  YGB 33 
YGB H35  H5  H  0 1 N N N N N N -13.473 9.572  46.659 0.693  -2.208 -1.774 H35  YGB 34 
YGB H10  H6  H  0 1 N N N N N N -12.373 10.924 48.112 -1.445 -1.397 -2.655 H10  YGB 35 
YGB H36  H7  H  0 1 N N N N N N -11.670 8.983  50.368 -1.016 0.547  -0.399 H36  YGB 36 
YGB H37  H8  H  0 1 N N N N N N -10.791 10.433 49.777 -1.992 0.771  -1.878 H37  YGB 37 
YGB H38  H9  H  0 1 N N N N N N -13.021 10.201 51.798 -2.905 0.090  0.794  H38  YGB 38 
YGB H45  H10 H  0 1 N N N N N N -11.702 10.973 56.040 -8.755 -0.701 -1.183 H45  YGB 39 
YGB H46  H11 H  0 1 N N N N N N -13.564 4.395  47.422 3.755  -1.660 2.032  H46  YGB 40 
YGB H47  H12 H  0 1 N N N N N N -14.646 5.114  46.182 3.103  -0.041 2.384  H47  YGB 41 
YGB H48  H13 H  0 1 N N N N N N -12.133 3.122  46.165 3.986  1.924  1.267  H48  YGB 42 
YGB H49  H14 H  0 1 N N N N N N -9.774  4.927  43.052 7.681  1.525  -0.829 H49  YGB 43 
YGB H40  H15 H  0 1 N N N N N N -13.232 12.675 49.849 -4.008 -1.915 -1.161 H40  YGB 44 
YGB H39  H16 H  0 1 N N N N N N -14.478 12.070 50.993 -3.679 -2.095 0.589  H39  YGB 45 
YGB H41  H17 H  0 1 N N N N N N -10.826 10.041 53.199 -5.567 -0.106 0.487  H41  YGB 46 
YGB H43  H18 H  0 1 N N N N N N -8.905  11.977 53.380 -6.708 0.897  -1.894 H43  YGB 47 
YGB H42  H19 H  0 1 N N N N N N -10.328 12.815 54.087 -6.348 2.272  -0.822 H42  YGB 48 
YGB H44  H20 H  0 1 N N N N N N -7.588  10.791 55.205 -7.744 2.244  1.525  H44  YGB 49 
YGB H50  H21 H  0 1 N N N N N N -12.814 7.158  44.963 5.555  -1.953 0.433  H50  YGB 50 
# 
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 
YGB C01 C02  SING N N 1  
YGB C02 N03  SING N N 2  
YGB N03 C04  SING N N 3  
YGB C01 C05  SING N N 4  
YGB C04 C05  SING N N 5  
YGB C05 C06  SING N N 6  
YGB C06 C07  SING N N 7  
YGB C01 C08  SING N N 8  
YGB C07 C08  SING N N 9  
YGB C07 C11  SING N N 10 
YGB C11 O12  DOUB N N 11 
YGB C11 N13  SING N N 12 
YGB N13 C14  SING N N 13 
YGB C14 C15  SING N N 14 
YGB C15 N16  SING Y N 15 
YGB N16 N17  SING Y N 16 
YGB N17 N18  DOUB Y N 17 
YGB C15 C19  DOUB Y N 18 
YGB N18 C19  SING Y N 19 
YGB N03 C20  SING N N 20 
YGB C20 O21  SING N N 21 
YGB C20 O22  DOUB N N 22 
YGB O21 C23  SING N N 23 
YGB C23 C24  SING N N 24 
YGB C24 C25  DOUB Y N 25 
YGB C25 C26  SING Y N 26 
YGB C26 C27  DOUB Y N 27 
YGB C27 C28  SING Y N 28 
YGB C24 C29  SING Y N 29 
YGB C28 C29  DOUB Y N 30 
YGB C26 CL30 SING N N 31 
YGB C28 CL31 SING N N 32 
YGB C01 H09  SING N N 33 
YGB C02 H32  SING N N 34 
YGB C02 H33  SING N N 35 
YGB C04 H34  SING N N 36 
YGB C04 H35  SING N N 37 
YGB C05 H10  SING N N 38 
YGB C06 H36  SING N N 39 
YGB C06 H37  SING N N 40 
YGB C07 H38  SING N N 41 
YGB C19 H45  SING N N 42 
YGB C23 H46  SING N N 43 
YGB C23 H47  SING N N 44 
YGB C25 H48  SING N N 45 
YGB C27 H49  SING N N 46 
YGB C08 H40  SING N N 47 
YGB C08 H39  SING N N 48 
YGB N13 H41  SING N N 49 
YGB C14 H43  SING N N 50 
YGB C14 H42  SING N N 51 
YGB N16 H44  SING N N 52 
YGB C29 H50  SING N N 53 
# 
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 
YGB SMILES           ACDLabs              12.01 "O=C(NCc1cnn[NH]1)C1CC2CN(CC2C1)C(=O)OCc1cc(Cl)cc(Cl)c1"                                                                                                                                  
YGB InChI            InChI                1.06  "InChI=1S/C19H21Cl2N5O3/c20-15-1-11(2-16(21)5-15)10-29-19(28)26-8-13-3-12(4-14(13)9-26)18(27)22-6-17-7-23-25-24-17/h1-2,5,7,12-14H,3-4,6,8-10H2,(H,22,27)(H,23,24,25)/t12?,13-,14?/m0/s1" 
YGB InChIKey         InChI                1.06  DQQUPPOGGCLVBE-MOKVOYLWSA-N                                                                                                                                                               
YGB SMILES_CANONICAL CACTVS               3.385 "Clc1cc(Cl)cc(COC(=O)N2C[C@@H]3CC(C[C@@H]3C2)C(=O)NCc4[nH]nnc4)c1"                                                                                                                        
YGB SMILES           CACTVS               3.385 "Clc1cc(Cl)cc(COC(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4[nH]nnc4)c1"                                                                                                                            
YGB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4cnn[nH]4"                                                                                                                          
YGB SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CC(CC3C2)C(=O)NCc4cnn[nH]4"                                                                                                                                  
# 
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 
YGB "SYSTEMATIC NAME" ACDLabs              12.01 "(3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate"                                       
YGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[3,5-bis(chloranyl)phenyl]methyl (3~{a}~{S},6~{a}~{R})-5-(1~{H}-1,2,3-triazol-5-ylmethylcarbamoyl)-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-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 
YGB "Create component" 2023-06-13 RCSB 
YGB "Initial release"  2024-12-18 RCSB 
# 
