data_A1BZA
# 
_chem_comp.id                                    A1BZA 
_chem_comp.name                                  "3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 Cl F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-06 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        366.722 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZA 
_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        9NNM 
_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 
A1BZA C5  C1  C  0 1 Y N N N N N 18.808 -2.902 -22.763 -2.812 1.341  0.062  C5  A1BZA 1  
A1BZA C6  C2  C  0 1 Y N N N N N 19.257 -1.607 -22.543 -1.477 1.636  -0.145 C6  A1BZA 2  
A1BZA C7  C3  C  0 1 Y N N N N N 18.361 -0.593 -22.205 -0.559 0.614  -0.356 C7  A1BZA 3  
A1BZA C13 C4  C  0 1 Y N N N N N 21.380 4.699  -22.476 4.860  2.020  -0.934 C13 A1BZA 4  
A1BZA C15 C5  C  0 1 Y N N N N N 19.844 4.626  -20.624 5.494  -0.028 0.147  C15 A1BZA 5  
A1BZA C17 C6  C  0 1 Y N N N N N 19.640 3.279  -20.824 4.165  -0.381 0.272  C17 A1BZA 6  
A1BZA C20 C7  C  0 1 Y N N N N N 17.456 -3.190 -22.655 -3.241 0.030  0.060  C20 A1BZA 7  
A1BZA C21 C8  C  0 1 Y N N N N N 15.110 -2.564 -22.226 -2.785 -2.410 -0.154 C21 A1BZA 8  
A1BZA C22 C9  C  0 1 Y N N N N N 14.014 -1.783 -22.034 -2.015 -3.512 -0.345 C22 A1BZA 9  
A1BZA C24 C10 C  0 1 Y N N N N N 13.334 -3.828 -22.188 -4.038 -4.183 -0.046 C24 A1BZA 10 
A1BZA F1  F1  F  0 1 N N N N N N 19.216 -5.250 -23.029 -3.881 2.724  1.666  F1  A1BZA 11 
A1BZA C2  C11 C  0 1 N N N N N N 19.785 -3.989 -23.130 -3.799 2.455  0.296  C2  A1BZA 12 
A1BZA F3  F2  F  0 1 N N N N N N 20.171 -3.799 -24.452 -3.376 3.604  -0.381 F3  A1BZA 13 
A1BZA F4  F3  F  0 1 N N N N N N 20.908 -3.976 -22.311 -5.057 2.070  -0.180 F4  A1BZA 14 
A1BZA N8  N1  N  0 1 N N N N N N 18.796 0.737  -22.002 0.790  0.917  -0.565 N8  A1BZA 15 
A1BZA C9  C12 C  0 1 N N N N N N 20.081 1.184  -22.058 1.747  0.096  -0.089 C9  A1BZA 16 
A1BZA O10 O1  O  0 1 N N N N N N 21.043 0.461  -22.252 1.438  -0.951 0.447  O10 A1BZA 17 
A1BZA C11 C13 C  0 1 Y N N N N N 20.312 2.628  -21.854 3.172  0.467  -0.219 C11 A1BZA 18 
A1BZA C12 C14 C  0 1 Y N N N N N 21.186 3.344  -22.691 3.529  1.676  -0.820 C12 A1BZA 19 
A1BZA C14 C15 C  0 1 Y N N N N N 20.710 5.341  -21.443 5.841  1.170  -0.454 C14 A1BZA 20 
A1BZA CL1 CL1 CL 0 0 N N N N N N 18.986 5.371  -19.316 6.732  -1.087 0.746  CL1 A1BZA 21 
A1BZA C18 C16 C  0 1 Y N N N N N 17.000 -0.878 -22.105 -0.981 -0.707 -0.360 C18 A1BZA 22 
A1BZA C19 C17 C  0 1 Y N N N N N 16.536 -2.182 -22.323 -2.327 -1.004 -0.151 C19 A1BZA 23 
A1BZA N23 N2  N  0 1 Y N N N N N 12.935 -2.597 -22.023 -2.818 -4.583 -0.272 N23 A1BZA 24 
A1BZA O25 O2  O  0 1 Y N N N N N 14.666 -3.838 -22.319 -4.052 -2.845 0.027  O25 A1BZA 25 
A1BZA H1  H1  H  0 1 N N N N N N 20.309 -1.383 -22.634 -1.146 2.664  -0.143 H1  A1BZA 26 
A1BZA H2  H2  H  0 1 N N N N N N 22.052 5.256  -23.112 5.137  2.952  -1.402 H2  A1BZA 27 
A1BZA H3  H3  H  0 1 N N N N N N 18.963 2.731  -20.186 3.895  -1.316 0.741  H3  A1BZA 28 
A1BZA H4  H4  H  0 1 N N N N N N 17.108 -4.198 -22.828 -4.285 -0.197 0.222  H4  A1BZA 29 
A1BZA H5  H5  H  0 1 N N N N N N 14.007 -0.710 -21.913 -0.950 -3.523 -0.524 H5  A1BZA 30 
A1BZA H6  H6  H  0 1 N N N N N N 12.694 -4.697 -22.215 -4.899 -4.825 0.060  H6  A1BZA 31 
A1BZA H7  H7  H  0 1 N N N N N N 18.091 1.416  -21.797 1.037  1.719  -1.051 H7  A1BZA 32 
A1BZA H8  H8  H  0 1 N N N N N N 21.702 2.841  -23.496 2.765  2.341  -1.194 H8  A1BZA 33 
A1BZA H9  H9  H  0 1 N N N N N N 20.862 6.397  -21.276 6.882  1.442  -0.550 H9  A1BZA 34 
A1BZA H10 H10 H  0 1 N N N N N N 16.302 -0.092 -21.859 -0.270 -1.503 -0.524 H10 A1BZA 35 
# 
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 
A1BZA F3  C2  SING N N 1  
A1BZA C2  F1  SING N N 2  
A1BZA C2  C5  SING N N 3  
A1BZA C2  F4  SING N N 4  
A1BZA C5  C20 DOUB Y N 5  
A1BZA C5  C6  SING Y N 6  
A1BZA C12 C13 DOUB Y N 7  
A1BZA C12 C11 SING Y N 8  
A1BZA C20 C19 SING Y N 9  
A1BZA C6  C7  DOUB Y N 10 
A1BZA C13 C14 SING Y N 11 
A1BZA C19 C21 SING N N 12 
A1BZA C19 C18 DOUB Y N 13 
A1BZA O25 C21 SING Y N 14 
A1BZA O25 C24 SING Y N 15 
A1BZA O10 C9  DOUB N N 16 
A1BZA C21 C22 DOUB Y N 17 
A1BZA C7  C18 SING Y N 18 
A1BZA C7  N8  SING N N 19 
A1BZA C24 N23 DOUB Y N 20 
A1BZA C9  N8  SING N N 21 
A1BZA C9  C11 SING N N 22 
A1BZA C22 N23 SING Y N 23 
A1BZA C11 C17 DOUB Y N 24 
A1BZA C14 C15 DOUB Y N 25 
A1BZA C17 C15 SING Y N 26 
A1BZA C15 CL1 SING N N 27 
A1BZA C6  H1  SING N N 28 
A1BZA C13 H2  SING N N 29 
A1BZA C17 H3  SING N N 30 
A1BZA C20 H4  SING N N 31 
A1BZA C22 H5  SING N N 32 
A1BZA C24 H6  SING N N 33 
A1BZA N8  H7  SING N N 34 
A1BZA C12 H8  SING N N 35 
A1BZA C14 H9  SING N N 36 
A1BZA C18 H10 SING N N 37 
# 
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 
A1BZA SMILES           ACDLabs              14.52   "Clc1cccc(c1)C(=O)Nc1cc(cc(c1)c1cnco1)C(F)(F)F"                                                                       
A1BZA InChI            InChI                1.06    "InChI=1S/C17H10ClF3N2O2/c18-13-3-1-2-10(5-13)16(24)23-14-6-11(15-8-22-9-25-15)4-12(7-14)17(19,20)21/h1-9H,(H,23,24)" 
A1BZA InChIKey         InChI                1.06    ZLCQVWFLQXJOKN-UHFFFAOYSA-N                                                                                           
A1BZA SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1cc(NC(=O)c2cccc(Cl)c2)cc(c1)c3ocnc3"                                                                       
A1BZA SMILES           CACTVS               3.385   "FC(F)(F)c1cc(NC(=O)c2cccc(Cl)c2)cc(c1)c3ocnc3"                                                                       
A1BZA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Cl)C(=O)Nc2cc(cc(c2)C(F)(F)F)c3cnco3"                                                                     
A1BZA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)Cl)C(=O)Nc2cc(cc(c2)C(F)(F)F)c3cnco3"                                                                     
# 
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 
A1BZA "SYSTEMATIC NAME" ACDLabs              14.52   "3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide"  
A1BZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-chloranyl-~{N}-[3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BZA "Create component" 2025-03-06 RCSB 
A1BZA "Initial release"  2025-04-23 RCSB 
# 
