data_A1AR0
# 
_chem_comp.id                                    A1AR0 
_chem_comp.name                                  "(2R)-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                     2024-05-14 
_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                     A1AR0 
_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        9BK3 
_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 
A1AR0 C1  C1  C 0 1 N N N N N N -37.679 -29.759 12.518 0.151   -0.016 0.390  C1  A1AR0 1  
A1AR0 C2  C2  C 0 1 Y N N N N N -39.229 -29.047 14.326 -2.146  0.536  0.633  C2  A1AR0 2  
A1AR0 C3  C3  C 0 1 Y N N N N N -39.991 -29.490 15.404 -3.100  1.446  0.188  C3  A1AR0 3  
A1AR0 C4  C4  C 0 1 Y N N N N N -40.605 -28.579 16.240 -4.429  1.090  0.152  C4  A1AR0 4  
A1AR0 C11 C5  C 0 1 Y N N N N N -39.750 -26.776 14.919 -3.858  -1.100 1.008  C11 A1AR0 5  
A1AR0 C13 C6  C 0 1 N N N N N N -37.333 -30.944 11.644 1.599   0.398  0.326  C13 A1AR0 6  
A1AR0 C14 C7  C 0 1 N N R N N N -36.101 -30.683 10.794 2.464   -0.822 0.001  C14 A1AR0 7  
A1AR0 C15 C8  C 0 1 N N N N N N -34.800 -30.901 11.588 2.129   -1.321 -1.381 C15 A1AR0 8  
A1AR0 C16 C9  C 0 1 Y N N N N N -36.071 -31.537 9.532  3.919   -0.435 0.057  C16 A1AR0 9  
A1AR0 C18 C10 C 0 1 Y N N N N N -36.560 -33.577 8.333  6.103   -0.711 0.998  C18 A1AR0 10 
A1AR0 C20 C11 C 0 1 N N N N N N -35.937 -33.851 5.932  8.044   0.662  0.216  C20 A1AR0 11 
A1AR0 C21 C12 C 0 1 Y N N N N N -35.453 -31.774 7.210  5.741   0.903  -0.733 C21 A1AR0 12 
A1AR0 C19 C13 C 0 1 Y N N N N N -35.987 -33.048 7.190  6.589   0.275  0.160  C19 A1AR0 13 
A1AR0 C17 C14 C 0 1 Y N N N N N -36.601 -32.823 9.493  4.768   -1.066 0.947  C17 A1AR0 14 
A1AR0 C22 C15 C 0 1 Y N N N N N -35.497 -31.030 8.374  4.406   0.548  -0.785 C22 A1AR0 15 
A1AR0 C10 C16 C 0 1 N N N N N N -42.464 -23.921 18.653 -9.253  -1.180 0.092  C10 A1AR0 16 
A1AR0 C12 C17 C 0 1 Y N N N N N -39.135 -27.680 14.077 -2.531  -0.737 1.043  C12 A1AR0 17 
A1AR0 C5  C18 C 0 1 Y N N N N N -40.460 -27.210 16.035 -4.820  -0.188 0.562  C5  A1AR0 18 
A1AR0 C6  C19 C 0 1 N N N N N N -41.159 -26.246 16.942 -6.243  -0.574 0.524  C6  A1AR0 19 
A1AR0 C7  C20 C 0 1 Y N N N N N -40.613 -24.888 17.152 -7.239  0.343  -0.056 C7  A1AR0 20 
A1AR0 C8  C21 C 0 1 Y N N N N N -39.325 -23.140 17.052 -8.137  2.091  -0.945 C8  A1AR0 21 
A1AR0 C9  C22 C 0 1 Y N N N N N -40.359 -22.756 17.835 -9.124  1.171  -0.799 C9  A1AR0 22 
A1AR0 F1  F1  F 0 1 N N N N N N -36.370 -33.178 4.878  8.806   -0.445 0.607  F1  A1AR0 23 
A1AR0 F2  F2  F 0 1 N N N N N N -34.712 -34.227 5.606  8.461   1.093  -1.048 F2  A1AR0 24 
A1AR0 F3  F3  F 0 1 N N N N N N -36.664 -34.954 5.989  8.216   1.696  1.142  F3  A1AR0 25 
A1AR0 N1  N1  N 0 1 N N N N N N -38.620 -29.989 13.462 -0.800  0.899  0.664  N1  A1AR0 26 
A1AR0 N2  N2  N 0 1 Y N N N N N -39.479 -24.435 16.629 -7.004  1.564  -0.489 N2  A1AR0 27 
A1AR0 N3  N3  N 0 1 Y N N N N N -41.203 -23.873 17.910 -8.565  0.070  -0.244 N3  A1AR0 28 
A1AR0 O1  O1  O 0 1 N N N N N N -37.139 -28.663 12.364 -0.159  -1.172 0.191  O1  A1AR0 29 
A1AR0 O2  O2  O 0 1 N N N N N N -42.128 -26.601 17.609 -6.594  -1.650 0.971  O2  A1AR0 30 
A1AR0 O3  O3  O 0 1 N N N N N N -33.729 -30.483 11.091 1.286   -0.759 -2.039 O3  A1AR0 31 
A1AR0 O4  O4  O 0 1 N N N N N N -34.870 -31.501 12.684 2.769   -2.390 -1.881 O4  A1AR0 32 
A1AR0 H1  H1  H 0 1 N N N N N N -40.102 -30.549 15.586 -2.797  2.434  -0.129 H1  A1AR0 33 
A1AR0 H2  H2  H 0 1 N N N N N N -41.206 -28.933 17.064 -5.169  1.797  -0.193 H2  A1AR0 34 
A1AR0 H3  H3  H 0 1 N N N N N N -39.680 -25.719 14.710 -4.156  -2.089 1.326  H3  A1AR0 35 
A1AR0 H4  H4  H 0 1 N N N N N N -38.184 -31.156 10.980 1.727   1.151  -0.451 H4  A1AR0 36 
A1AR0 H5  H5  H 0 1 N N N N N N -37.143 -31.816 12.287 1.901   0.812  1.287  H5  A1AR0 37 
A1AR0 H6  H6  H 0 1 N N N N N N -36.126 -29.628 10.483 2.269   -1.610 0.729  H6  A1AR0 38 
A1AR0 H7  H7  H 0 1 N N N N N N -36.974 -34.575 8.320  6.767   -1.204 1.693  H7  A1AR0 39 
A1AR0 H8  H8  H 0 1 N N N N N N -35.003 -31.361 6.319  6.121   1.670  -1.391 H8  A1AR0 40 
A1AR0 H9  H9  H 0 1 N N N N N N -37.051 -33.239 10.382 4.389   -1.837 1.601  H9  A1AR0 41 
A1AR0 H10 H10 H 0 1 N N N N N N -35.077 -30.035 8.383  3.743   1.038  -1.483 H10 A1AR0 42 
A1AR0 H11 H11 H 0 1 N N N N N N -42.639 -22.951 19.142 -9.631  -1.123 1.113  H11 A1AR0 43 
A1AR0 H12 H12 H 0 1 N N N N N N -43.290 -24.136 17.959 -10.084 -1.333 -0.595 H12 A1AR0 44 
A1AR0 H13 H13 H 0 1 N N N N N N -42.410 -24.712 19.416 -8.554  -2.012 0.009  H13 A1AR0 45 
A1AR0 H14 H14 H 0 1 N N N N N N -38.579 -27.326 13.222 -1.788  -1.441 1.388  H14 A1AR0 46 
A1AR0 H15 H15 H 0 1 N N N N N N -38.487 -22.509 16.794 -8.253  3.081  -1.360 H15 A1AR0 47 
A1AR0 H16 H16 H 0 1 N N N N N N -40.504 -21.793 18.303 -10.161 1.294  -1.075 H16 A1AR0 48 
A1AR0 H17 H17 H 0 1 N N N N N N -38.921 -30.937 13.562 -0.548  1.810  0.883  H17 A1AR0 49 
A1AR0 H18 H18 H 0 1 N N N N N N -34.000 -31.580 13.058 2.521   -2.673 -2.772 H18 A1AR0 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 
A1AR0 F1  C20 SING N N 1  
A1AR0 F2  C20 SING N N 2  
A1AR0 C20 F3  SING N N 3  
A1AR0 C20 C19 SING N N 4  
A1AR0 C19 C21 DOUB Y N 5  
A1AR0 C19 C18 SING Y N 6  
A1AR0 C21 C22 SING Y N 7  
A1AR0 C18 C17 DOUB Y N 8  
A1AR0 C22 C16 DOUB Y N 9  
A1AR0 C17 C16 SING Y N 10 
A1AR0 C16 C14 SING N N 11 
A1AR0 C14 C15 SING N N 12 
A1AR0 C14 C13 SING N N 13 
A1AR0 O3  C15 DOUB N N 14 
A1AR0 C15 O4  SING N N 15 
A1AR0 C13 C1  SING N N 16 
A1AR0 O1  C1  DOUB N N 17 
A1AR0 C1  N1  SING N N 18 
A1AR0 N1  C2  SING N N 19 
A1AR0 C12 C2  DOUB Y N 20 
A1AR0 C12 C11 SING Y N 21 
A1AR0 C2  C3  SING Y N 22 
A1AR0 C11 C5  DOUB Y N 23 
A1AR0 C3  C4  DOUB Y N 24 
A1AR0 C5  C4  SING Y N 25 
A1AR0 C5  C6  SING N N 26 
A1AR0 N2  C8  SING Y N 27 
A1AR0 N2  C7  DOUB Y N 28 
A1AR0 C6  C7  SING N N 29 
A1AR0 C6  O2  DOUB N N 30 
A1AR0 C8  C9  DOUB Y N 31 
A1AR0 C7  N3  SING Y N 32 
A1AR0 C9  N3  SING Y N 33 
A1AR0 N3  C10 SING N N 34 
A1AR0 C3  H1  SING N N 35 
A1AR0 C4  H2  SING N N 36 
A1AR0 C11 H3  SING N N 37 
A1AR0 C13 H4  SING N N 38 
A1AR0 C13 H5  SING N N 39 
A1AR0 C14 H6  SING N N 40 
A1AR0 C18 H7  SING N N 41 
A1AR0 C21 H8  SING N N 42 
A1AR0 C17 H9  SING N N 43 
A1AR0 C22 H10 SING N N 44 
A1AR0 C10 H11 SING N N 45 
A1AR0 C10 H12 SING N N 46 
A1AR0 C10 H13 SING N N 47 
A1AR0 C12 H14 SING N N 48 
A1AR0 C8  H15 SING N N 49 
A1AR0 C9  H16 SING N N 50 
A1AR0 N1  H17 SING N N 51 
A1AR0 O4  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 
A1AR0 SMILES           ACDLabs              12.01 "O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C"                                                                                                               
A1AR0 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-/m1/s1" 
A1AR0 InChIKey         InChI                1.06  CKZMQSBTVXPZGS-QGZVFWFLSA-N                                                                                                                                               
A1AR0 SMILES_CANONICAL CACTVS               3.385 "Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2"                                                                                                          
A1AR0 SMILES           CACTVS               3.385 "Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)cc2"                                                                                                            
A1AR0 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"                                                                                                           
A1AR0 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 
A1AR0 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid"                 
A1AR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-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 
A1AR0 "Create component" 2024-05-14 RCSB 
A1AR0 "Initial release"  2024-07-10 RCSB 
# 
