data_A1A15
# 
_chem_comp.id                                    A1A15 
_chem_comp.name                                  "4-{(3R,5S)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 Cl2 F2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        572.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A15 
_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        9D3B 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1A15 C11  C1  C  0 1 N N N N N N 145.065 143.984 200.984 -3.718 -3.176 -1.098 C11  A1A15 1  
A1A15 C12  C2  C  0 1 N N N N N N 144.673 142.518 201.157 -3.660 -4.136 -2.258 C12  A1A15 2  
A1A15 O14  O1  O  0 1 N N N N N N 144.551 142.031 202.311 -4.775 -4.759 -2.670 O14  A1A15 3  
A1A15 C16  C3  C  0 1 N N S N N N 148.257 147.438 198.818 -1.409 0.325  1.519  C16  A1A15 4  
A1A15 C17  C4  C  0 1 Y N N N N N 147.327 148.612 198.526 -2.637 1.199  1.482  C17  A1A15 5  
A1A15 C18  C5  C  0 1 Y N N N N N 147.833 149.902 198.498 -3.237 1.597  2.662  C18  A1A15 6  
A1A15 C19  C6  C  0 1 Y N N N N N 146.991 150.970 198.236 -4.363 2.398  2.628  C19  A1A15 7  
A1A15 C20  C7  C  0 1 Y N N N N N 145.643 150.749 198.002 -4.889 2.801  1.414  C20  A1A15 8  
A1A15 C23  C8  C  0 1 Y N N N N N 145.979 148.392 198.291 -3.159 1.605  0.268  C23  A1A15 9  
A1A15 C24  C9  C  0 1 N N N N N N 148.981 147.282 197.424 -0.141 1.169  1.245  C24  A1A15 10 
A1A15 C25  C10 C  0 1 N N N N N N 148.929 145.140 194.867 2.921  0.869  -0.501 C25  A1A15 11 
A1A15 C26  C11 C  0 1 Y N N N N N 147.546 145.786 194.793 3.524  -0.023 0.514  C26  A1A15 12 
A1A15 C27  C12 C  0 1 Y N N N N N 146.455 145.171 195.385 4.255  -1.143 0.117  C27  A1A15 13 
A1A15 C28  C13 C  0 1 Y N N N N N 145.207 145.766 195.311 4.814  -1.972 1.067  C28  A1A15 14 
A1A15 C31  C14 C  0 1 Y N N N N N 146.135 147.587 194.058 3.926  -0.584 2.815  C31  A1A15 15 
A1A15 C22  C15 C  0 1 Y N N N N N 145.137 149.459 198.030 -4.288 2.401  0.234  C22  A1A15 16 
A1A15 C02  C16 C  0 1 N N N N N N 151.079 144.585 196.131 1.006  1.847  -1.577 C02  A1A15 17 
A1A15 C03  C17 C  0 1 N N N N N N 149.742 145.225 196.094 1.561  0.994  -0.607 C03  A1A15 18 
A1A15 C04  C18 C  0 1 N N R N N N 149.242 145.934 197.348 0.659  0.216  0.316  C04  A1A15 19 
A1A15 C07  C19 C  0 1 N N N N N N 146.736 145.611 200.089 -2.379 -1.648 0.324  C07  A1A15 20 
A1A15 C08  C20 C  0 1 N N N N N N 146.399 144.131 200.264 -2.321 -2.608 -0.836 C08  A1A15 21 
A1A15 C29  C21 C  0 1 Y N N N N N 145.047 146.973 194.649 4.651  -1.694 2.414  C29  A1A15 22 
A1A15 C32  C22 C  0 1 Y N N N N N 147.383 146.992 194.131 3.368  0.255  1.873  C32  A1A15 23 
A1A15 C33  C23 C  0 1 Y N N N N N 149.481 144.405 193.642 3.768  1.650  -1.417 C33  A1A15 24 
A1A15 C34  C24 C  0 1 Y N N N N N 148.719 144.328 192.476 5.160  1.567  -1.360 C34  A1A15 25 
A1A15 C35  C25 C  0 1 Y N N N N N 149.216 143.660 191.358 5.922  2.311  -2.233 C35  A1A15 26 
A1A15 C36  C26 C  0 1 Y N N N N N 150.485 143.062 191.402 5.314  3.140  -3.165 C36  A1A15 27 
A1A15 C37  C27 C  0 1 Y N N N N N 151.250 143.137 192.565 3.941  3.233  -3.233 C37  A1A15 28 
A1A15 C38  C28 C  0 1 Y N N N N N 150.755 143.805 193.685 3.152  2.489  -2.362 C38  A1A15 29 
A1A15 F09  F1  F  0 1 N N N N N N 146.309 143.532 199.043 -1.442 -3.653 -0.533 F09  A1A15 30 
A1A15 F10  F2  F  0 1 N N N N N N 147.383 143.530 200.996 -1.870 -1.935 -1.976 F10  A1A15 31 
A1A15 N05  N1  N  0 1 N N N N N N 148.478 145.173 198.377 -0.429 -0.452 -0.443 N05  A1A15 32 
A1A15 N06  N2  N  0 1 N N N N N N 147.764 146.000 199.147 -1.459 -0.670 0.436  N06  A1A15 33 
A1A15 N39  N3  N  0 1 N N N N N N 151.598 143.884 194.956 1.775  2.565  -2.413 N39  A1A15 34 
A1A15 O01  O2  O  0 1 N N N N N N 151.731 144.647 197.117 -0.207 1.944  -1.657 O01  A1A15 35 
A1A15 O13  O3  O  0 1 N N N N N N 144.471 141.798 200.145 -2.610 -4.344 -2.818 O13  A1A15 36 
A1A15 O15  O4  O  0 1 N N N N N N 146.163 146.431 200.724 -3.253 -1.756 1.158  O15  A1A15 37 
A1A15 CL21 CL1 CL 0 0 N N N N N N 144.560 152.125 197.663 -6.308 3.801  1.371  CL21 A1A15 38 
A1A15 CL30 CL2 CL 0 0 N N N N N N 143.438 147.737 194.558 5.351  -2.745 3.605  CL30 A1A15 39 
A1A15 H1   H1  H  0 1 N N N N N N 145.143 144.451 201.977 -4.403 -2.362 -1.334 H1   A1A15 40 
A1A15 H2   H2  H  0 1 N N N N N N 144.286 144.494 200.398 -4.069 -3.701 -0.209 H2   A1A15 41 
A1A15 H3   H3  H  0 1 N N N N N N 144.304 141.116 202.245 -4.689 -5.366 -3.418 H3   A1A15 42 
A1A15 H4   H4  H  0 1 N N N N N N 149.001 147.741 199.569 -1.329 -0.172 2.485  H4   A1A15 43 
A1A15 H5   H5  H  0 1 N N N N N N 148.883 150.074 198.680 -2.826 1.283  3.610  H5   A1A15 44 
A1A15 H6   H6  H  0 1 N N N N N N 147.385 151.975 198.214 -4.831 2.710  3.550  H6   A1A15 45 
A1A15 H7   H7  H  0 1 N N N N N N 145.585 147.387 198.312 -2.687 1.297  -0.653 H7   A1A15 46 
A1A15 H8   H8  H  0 1 N N N N N N 149.913 147.865 197.397 -0.391 2.098  0.732  H8   A1A15 47 
A1A15 H9   H9  H  0 1 N N N N N N 148.324 147.603 196.602 0.405  1.368  2.167  H9   A1A15 48 
A1A15 H10  H10 H  0 1 N N N N N N 146.577 144.231 195.902 4.382  -1.362 -0.933 H10  A1A15 49 
A1A15 H11  H11 H  0 1 N N N N N N 144.355 145.288 195.771 5.380  -2.839 0.761  H11  A1A15 50 
A1A15 H12  H12 H  0 1 N N N N N N 146.012 148.527 193.541 3.806  -0.369 3.866  H12  A1A15 51 
A1A15 H13  H13 H  0 1 N N N N N N 144.086 149.287 197.848 -4.699 2.715  -0.715 H13  A1A15 52 
A1A15 H14  H14 H  0 1 N N N N N N 150.204 145.945 197.881 1.230  -0.508 0.897  H14  A1A15 53 
A1A15 H15  H15 H  0 1 N N N N N N 148.234 147.471 193.669 2.803  1.121  2.187  H15  A1A15 54 
A1A15 H16  H16 H  0 1 N N N N N N 147.742 144.787 192.439 5.637  0.924  -0.636 H16  A1A15 55 
A1A15 H17  H17 H  0 1 N N N N N N 148.624 143.603 190.457 7.000  2.249  -2.192 H17  A1A15 56 
A1A15 H18  H18 H  0 1 N N N N N N 150.869 142.544 190.535 5.923  3.719  -3.844 H18  A1A15 57 
A1A15 H19  H19 H  0 1 N N N N N N 152.227 142.677 192.599 3.478  3.881  -3.962 H19  A1A15 58 
A1A15 H20  H20 H  0 1 N N N N N N 147.859 144.535 197.920 -0.731 0.117  -1.220 H20  A1A15 59 
A1A15 H21  H21 H  0 1 N N N N N N 152.502 143.458 194.985 1.354  3.146  -3.067 H21  A1A15 60 
# 
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 
A1A15 C35  C36 DOUB Y N 1  
A1A15 C35  C34 SING Y N 2  
A1A15 C36  C37 SING Y N 3  
A1A15 C34  C33 DOUB Y N 4  
A1A15 C37  C38 DOUB Y N 5  
A1A15 C33  C38 SING Y N 6  
A1A15 C33  C25 SING N N 7  
A1A15 C38  N39 SING N N 8  
A1A15 C31  C32 DOUB Y N 9  
A1A15 C31  C29 SING Y N 10 
A1A15 C32  C26 SING Y N 11 
A1A15 CL30 C29 SING N N 12 
A1A15 C29  C28 DOUB Y N 13 
A1A15 C26  C25 SING N N 14 
A1A15 C26  C27 DOUB Y N 15 
A1A15 C25  C03 DOUB N N 16 
A1A15 N39  C02 SING N N 17 
A1A15 C28  C27 SING Y N 18 
A1A15 C03  C02 SING N N 19 
A1A15 C03  C04 SING N N 20 
A1A15 C02  O01 DOUB N N 21 
A1A15 C04  C24 SING N N 22 
A1A15 C04  N05 SING N N 23 
A1A15 C24  C16 SING N N 24 
A1A15 CL21 C20 SING N N 25 
A1A15 C20  C22 DOUB Y N 26 
A1A15 C20  C19 SING Y N 27 
A1A15 C22  C23 SING Y N 28 
A1A15 C19  C18 DOUB Y N 29 
A1A15 C23  C17 DOUB Y N 30 
A1A15 N05  N06 SING N N 31 
A1A15 C18  C17 SING Y N 32 
A1A15 C17  C16 SING N N 33 
A1A15 C16  N06 SING N N 34 
A1A15 F09  C08 SING N N 35 
A1A15 N06  C07 SING N N 36 
A1A15 C07  C08 SING N N 37 
A1A15 C07  O15 DOUB N N 38 
A1A15 O13  C12 DOUB N N 39 
A1A15 C08  C11 SING N N 40 
A1A15 C08  F10 SING N N 41 
A1A15 C11  C12 SING N N 42 
A1A15 C12  O14 SING N N 43 
A1A15 C11  H1  SING N N 44 
A1A15 C11  H2  SING N N 45 
A1A15 O14  H3  SING N N 46 
A1A15 C16  H4  SING N N 47 
A1A15 C18  H5  SING N N 48 
A1A15 C19  H6  SING N N 49 
A1A15 C23  H7  SING N N 50 
A1A15 C24  H8  SING N N 51 
A1A15 C24  H9  SING N N 52 
A1A15 C27  H10 SING N N 53 
A1A15 C28  H11 SING N N 54 
A1A15 C31  H12 SING N N 55 
A1A15 C22  H13 SING N N 56 
A1A15 C04  H14 SING N N 57 
A1A15 C32  H15 SING N N 58 
A1A15 C34  H16 SING N N 59 
A1A15 C35  H17 SING N N 60 
A1A15 C36  H18 SING N N 61 
A1A15 C37  H19 SING N N 62 
A1A15 N05  H20 SING N N 63 
A1A15 N39  H21 SING N N 64 
# 
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 
A1A15 SMILES           ACDLabs              12.01 "O=C(N1NC(CC1c1ccc(Cl)cc1)C1=C(c2ccc(Cl)cc2)c2ccccc2NC1=O)C(F)(F)CC(=O)O"                                                                                                                                        
A1A15 InChI            InChI                1.06  "InChI=1S/C28H21Cl2F2N3O4/c29-17-9-5-15(6-10-17)22-13-21(34-35(22)27(39)28(31,32)14-23(36)37)25-24(16-7-11-18(30)12-8-16)19-3-1-2-4-20(19)33-26(25)38/h1-12,21-22,34H,13-14H2,(H,33,38)(H,36,37)/t21-,22+/m1/s1" 
A1A15 InChIKey         InChI                1.06  ACPUWFWQFZQIMD-YADHBBJMSA-N                                                                                                                                                                                      
A1A15 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC(F)(F)C(=O)N1N[C@H](C[C@H]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O"                                                                                                                                
A1A15 SMILES           CACTVS               3.385 "OC(=O)CC(F)(F)C(=O)N1N[CH](C[CH]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O"                                                                                                                                  
A1A15 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=C(C(=O)N2)[C@H]3C[C@H](N(N3)C(=O)C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl"                                                                                                                        
A1A15 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=C(C(=O)N2)C3CC(N(N3)C(=O)C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl"                                                                                                                                
# 
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 
A1A15 "SYSTEMATIC NAME" ACDLabs              12.01 "4-{(3R,5S)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid"                             
A1A15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{R},5~{S})-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxidanylidene-1~{H}-quinolin-3-yl]pyrazolidin-1-yl]-3,3-bis(fluoranyl)-4-oxidanylidene-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A15 "Create component" 2024-08-15 RCSB 
A1A15 "Initial release"  2025-02-26 RCSB 
# 
