data_A1AQ0
# 
_chem_comp.id                                    A1AQ0 
_chem_comp.name                                  "(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-10 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        445.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ0 
_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        9BK2 
_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.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 
A1AQ0 C1  C1  C 0 1 N N N N N N -8.962  -15.664 -55.715 -0.145 0.027  0.025  C1  A1AQ0 1  
A1AQ0 C2  C2  C 0 1 Y N N N N N -7.492  -14.765 -57.520 2.156  0.585  0.207  C2  A1AQ0 2  
A1AQ0 C3  C3  C 0 1 Y N N N N N -7.231  -15.952 -58.203 2.493  -0.570 0.906  C3  A1AQ0 3  
A1AQ0 C4  C4  C 0 1 Y N N N N N -6.481  -15.928 -59.362 3.811  -0.949 1.017  C4  A1AQ0 4  
A1AQ0 C11 C5  C 0 1 Y N N N N N -6.289  -13.541 -59.200 4.469  0.985  -0.281 C11 A1AQ0 5  
A1AQ0 C13 C6  C 0 1 N N N N N N -9.815  -15.158 -54.582 -1.596 0.436  0.024  C13 A1AQ0 6  
A1AQ0 C14 C7  C 0 1 N N S N N N -10.880 -16.154 -54.144 -2.477 -0.812 -0.064 C14 A1AQ0 7  
A1AQ0 C15 C8  C 0 1 N N N N N N -11.931 -16.469 -55.185 -2.254 -1.492 -1.390 C15 A1AQ0 8  
A1AQ0 C16 C9  C 0 1 Y N N N N N -11.504 -15.623 -52.840 -3.925 -0.414 0.059  C16 A1AQ0 9  
A1AQ0 C18 C10 C 0 1 Y N N N N N -12.988 -14.114 -51.649 -6.024 -0.552 1.203  C18 A1AQ0 10 
A1AQ0 C20 C11 C 0 1 N N N N N N -13.133 -14.173 -49.168 -8.031 0.711  0.405  C20 A1AQ0 11 
A1AQ0 C21 C12 C 0 1 Y N N N N N -11.636 -15.678 -50.427 -5.811 0.824  -0.744 C21 A1AQ0 12 
A1AQ0 C19 C13 C 0 1 Y N N N N N -12.569 -14.663 -50.452 -6.582 0.317  0.285  C19 A1AQ0 13 
A1AQ0 C17 C14 C 0 1 Y N N N N N -12.440 -14.586 -52.838 -4.695 -0.917 1.091  C17 A1AQ0 14 
A1AQ0 C22 C15 C 0 1 Y N N N N N -11.098 -16.140 -51.613 -4.482 0.459  -0.857 C22 A1AQ0 15 
A1AQ0 C10 C16 C 0 1 N N N N N N -3.160  -13.901 -63.375 9.280  -1.025 0.840  C10 A1AQ0 16 
A1AQ0 C12 C17 C 0 1 Y N N N N N -7.023  -13.557 -58.033 3.149  1.358  -0.388 C12 A1AQ0 17 
A1AQ0 C5  C18 C 0 1 Y N N N N N -6.043  -14.720 -59.900 4.813  -0.172 0.426  C5  A1AQ0 18 
A1AQ0 C6  C19 C 0 1 N N N N N N -5.218  -14.676 -61.147 6.227  -0.575 0.543  C6  A1AQ0 19 
A1AQ0 C7  C20 C 0 1 Y N N N N N -5.271  -13.471 -62.002 7.289  0.311  0.036  C7  A1AQ0 20 
A1AQ0 C8  C21 C 0 1 Y N N N N N -5.865  -11.559 -62.843 8.291  1.964  -0.920 C8  A1AQ0 21 
A1AQ0 C9  C22 C 0 1 Y N N N N N -4.740  -11.895 -63.516 9.257  1.150  -0.427 C9  A1AQ0 22 
A1AQ0 F1  F1  F 0 1 N N N N N N -14.442 -14.048 -49.212 -8.549 0.978  -0.868 F1  A1AQ0 23 
A1AQ0 F2  F2  F 0 1 N N N N N N -12.822 -14.961 -48.169 -8.752 -0.335 0.991  F2  A1AQ0 24 
A1AQ0 F3  F3  F 0 1 N N N N N N -12.654 -12.991 -48.821 -8.139 1.856  1.201  F3  A1AQ0 25 
A1AQ0 N1  N1  N 0 1 N N N N N N -8.271  -14.697 -56.344 0.819  0.966  0.096  N1  A1AQ0 26 
A1AQ0 N2  N2  N 0 1 Y N N N N N -6.182  -12.508 -61.905 7.106  1.437  -0.623 N2  A1AQ0 27 
A1AQ0 N3  N3  N 0 1 Y N N N N N -4.337  -13.127 -62.984 8.634  0.108  0.172  N3  A1AQ0 28 
A1AQ0 O1  O1  O 0 1 N N N N N N -8.995  -16.838 -56.073 0.154  -1.147 -0.034 O1  A1AQ0 29 
A1AQ0 O2  O2  O 0 1 N N N N N N -4.571  -15.653 -61.515 6.516  -1.638 1.058  O2  A1AQ0 30 
A1AQ0 O3  O3  O 0 1 N N N N N N -12.426 -17.624 -55.108 -2.925 -2.615 -1.689 O3  A1AQ0 31 
A1AQ0 O4  O4  O 0 1 N N N N N N -12.203 -15.635 -56.071 -1.470 -1.027 -2.183 O4  A1AQ0 32 
A1AQ0 H1  H1  H 0 1 N N N N N N -7.615  -16.889 -57.826 1.719  -1.169 1.363  H1  A1AQ0 33 
A1AQ0 H2  H2  H 0 1 N N N N N N -6.231  -16.855 -59.856 4.072  -1.845 1.561  H2  A1AQ0 34 
A1AQ0 H3  H3  H 0 1 N N N N N N -5.901  -12.605 -59.575 5.240  1.585  -0.743 H3  A1AQ0 35 
A1AQ0 H4  H4  H 0 1 N N N N N N -9.163  -14.942 -53.723 -1.821 0.976  0.944  H4  A1AQ0 36 
A1AQ0 H5  H5  H 0 1 N N N N N N -10.314 -14.232 -54.906 -1.791 1.080  -0.833 H5  A1AQ0 37 
A1AQ0 H6  H6  H 0 1 N N N N N N -10.367 -17.095 -53.898 -2.219 -1.497 0.744  H6  A1AQ0 38 
A1AQ0 H7  H7  H 0 1 N N N N N N -13.730 -13.330 -51.662 -6.627 -0.949 2.007  H7  A1AQ0 39 
A1AQ0 H8  H8  H 0 1 N N N N N N -11.328 -16.109 -49.486 -6.247 1.503  -1.462 H8  A1AQ0 40 
A1AQ0 H9  H9  H 0 1 N N N N N N -12.744 -14.143 -53.775 -4.259 -1.596 1.809  H9  A1AQ0 41 
A1AQ0 H10 H10 H 0 1 N N N N N N -10.348 -16.917 -51.587 -3.879 0.856  -1.660 H10 A1AQ0 42 
A1AQ0 H11 H11 H 0 1 N N N N N N -3.112  -14.823 -62.778 9.428  -0.789 1.894  H11 A1AQ0 43 
A1AQ0 H12 H12 H 0 1 N N N N N N -3.229  -14.159 -64.442 8.647  -1.908 0.752  H12 A1AQ0 44 
A1AQ0 H13 H13 H 0 1 N N N N N N -2.253  -13.303 -63.200 10.245 -1.221 0.373  H13 A1AQ0 45 
A1AQ0 H14 H14 H 0 1 N N N N N N -7.235  -12.633 -57.516 2.883  2.251  -0.934 H14 A1AQ0 46 
A1AQ0 H15 H15 H 0 1 N N N N N N -6.438  -10.661 -63.021 8.455  2.887  -1.457 H15 A1AQ0 47 
A1AQ0 H16 H16 H 0 1 N N N N N N -4.255  -11.332 -64.299 10.324 1.302  -0.501 H16 A1AQ0 48 
A1AQ0 H17 H17 H 0 1 N N N N N N -8.315  -13.795 -55.915 0.583  1.906  0.071  H17 A1AQ0 49 
A1AQ0 H18 H18 H 0 1 N N N N N N -13.034 -17.757 -55.826 -2.749 -3.016 -2.552 H18 A1AQ0 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 
A1AQ0 C9  N3  SING Y N 1  
A1AQ0 C9  C8  DOUB Y N 2  
A1AQ0 C10 N3  SING N N 3  
A1AQ0 N3  C7  SING Y N 4  
A1AQ0 C8  N2  SING Y N 5  
A1AQ0 C7  N2  DOUB Y N 6  
A1AQ0 C7  C6  SING N N 7  
A1AQ0 O2  C6  DOUB N N 8  
A1AQ0 C6  C5  SING N N 9  
A1AQ0 C5  C4  DOUB Y N 10 
A1AQ0 C5  C11 SING Y N 11 
A1AQ0 C4  C3  SING Y N 12 
A1AQ0 C11 C12 DOUB Y N 13 
A1AQ0 C3  C2  DOUB Y N 14 
A1AQ0 C12 C2  SING Y N 15 
A1AQ0 C2  N1  SING N N 16 
A1AQ0 N1  C1  SING N N 17 
A1AQ0 O1  C1  DOUB N N 18 
A1AQ0 O4  C15 DOUB N N 19 
A1AQ0 C1  C13 SING N N 20 
A1AQ0 C15 O3  SING N N 21 
A1AQ0 C15 C14 SING N N 22 
A1AQ0 C13 C14 SING N N 23 
A1AQ0 C14 C16 SING N N 24 
A1AQ0 C16 C17 DOUB Y N 25 
A1AQ0 C16 C22 SING Y N 26 
A1AQ0 C17 C18 SING Y N 27 
A1AQ0 C18 C19 DOUB Y N 28 
A1AQ0 C22 C21 DOUB Y N 29 
A1AQ0 C19 C21 SING Y N 30 
A1AQ0 C19 C20 SING N N 31 
A1AQ0 F1  C20 SING N N 32 
A1AQ0 C20 F3  SING N N 33 
A1AQ0 C20 F2  SING N N 34 
A1AQ0 C3  H1  SING N N 35 
A1AQ0 C4  H2  SING N N 36 
A1AQ0 C11 H3  SING N N 37 
A1AQ0 C13 H4  SING N N 38 
A1AQ0 C13 H5  SING N N 39 
A1AQ0 C14 H6  SING N N 40 
A1AQ0 C18 H7  SING N N 41 
A1AQ0 C21 H8  SING N N 42 
A1AQ0 C17 H9  SING N N 43 
A1AQ0 C22 H10 SING N N 44 
A1AQ0 C10 H11 SING N N 45 
A1AQ0 C10 H12 SING N N 46 
A1AQ0 C10 H13 SING N N 47 
A1AQ0 C12 H14 SING N N 48 
A1AQ0 C8  H15 SING N N 49 
A1AQ0 C9  H16 SING N N 50 
A1AQ0 N1  H17 SING N N 51 
A1AQ0 O3  H18 SING N N 52 
# 
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 
A1AQ0 SMILES           ACDLabs              12.01 "O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C"                                                                                                               
A1AQ0 InChI            InChI                1.06  "InChI=1S/C22H18F3N3O4/c1-28-11-10-26-20(28)19(30)14-4-8-16(9-5-14)27-18(29)12-17(21(31)32)13-2-6-15(7-3-13)22(23,24)25/h2-11,17H,12H2,1H3,(H,27,29)(H,31,32)/t17-/m0/s1" 
A1AQ0 InChIKey         InChI                1.06  CKZMQSBTVXPZGS-KRWDZBQOSA-N                                                                                                                                               
A1AQ0 SMILES_CANONICAL CACTVS               3.385 "Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2"                                                                                                           
A1AQ0 SMILES           CACTVS               3.385 "Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2"                                                                                                            
A1AQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=O)O"                                                                                                          
A1AQ0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O"                                                                                                               
# 
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 
A1AQ0 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid"                 
A1AQ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-4-[[4-(1-methylimidazol-2-yl)carbonylphenyl]amino]-4-oxidanylidene-2-[4-(trifluoromethyl)phenyl]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 
A1AQ0 "Create component" 2024-05-10 RCSB 
A1AQ0 "Initial release"  2024-07-10 RCSB 
# 
