data_A1B8G
# 
_chem_comp.id                                    A1B8G 
_chem_comp.name                                  "N-(2,1,3-benzoxadiazol-4-yl)-4-(trifluoromethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H8 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        307.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8G 
_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        9O5O 
_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 
A1B8G C1  C1  C 0 1 Y N N N N N 144.612 165.242 145.208 1.007  -0.568 -0.119 C1  A1B8G 1  
A1B8G C2  C2  C 0 1 Y N N N N N 143.830 165.440 146.349 1.969  -1.524 -0.447 C2  A1B8G 2  
A1B8G C3  C3  C 0 1 Y N N N N N 142.891 164.485 146.740 3.308  -1.200 -0.385 C3  A1B8G 3  
A1B8G C14 C4  C 0 1 Y N N N N N 148.079 168.294 146.779 -3.742 0.677  -0.012 C14 A1B8G 4  
A1B8G C15 C5  C 0 1 Y N N N N N 149.115 169.295 146.728 -5.161 0.243  0.048  C15 A1B8G 5  
A1B8G C16 C6  C 0 1 Y N N N N N 149.605 169.776 145.434 -5.440 -1.115 0.287  C16 A1B8G 6  
A1B8G C17 C7  C 0 1 Y N N N N N 149.050 169.243 144.340 -4.426 -1.998 0.457  C17 A1B8G 7  
A1B8G C18 C8  C 0 1 Y N N N N N 147.985 168.212 144.401 -3.081 -1.622 0.406  C18 A1B8G 8  
A1B8G C19 C9  C 0 1 Y N N N N N 147.488 167.731 145.555 -2.705 -0.330 0.175  C19 A1B8G 9  
A1B8G C10 C10 C 0 1 N N N N N N 141.692 162.268 146.412 5.164  0.416  0.068  C10 A1B8G 10 
A1B8G C4  C11 C 0 1 Y N N N N N 142.720 163.319 145.992 3.699  0.069  0.002  C4  A1B8G 11 
A1B8G C5  C12 C 0 1 Y N N N N N 143.499 163.117 144.851 2.750  1.023  0.328  C5  A1B8G 12 
A1B8G C6  C13 C 0 1 Y N N N N N 144.438 164.073 144.462 1.408  0.712  0.270  C6  A1B8G 13 
A1B8G C7  C14 C 0 1 N N N N N N 145.622 166.298 144.815 -0.431 -0.906 -0.188 C7  A1B8G 14 
A1B8G F11 F1  F 0 1 N N N N N N 140.444 162.798 146.301 5.370  1.384  1.056  F11 A1B8G 15 
A1B8G F12 F2  F 0 1 N N N N N N 141.792 161.180 145.602 5.901  -0.732 0.377  F12 A1B8G 16 
A1B8G F13 F3  F 0 1 N N N N N N 141.897 161.874 147.698 5.581  0.918  -1.170 F13 A1B8G 17 
A1B8G N20 N1  N 0 1 Y N N N N N 149.481 169.640 147.889 -5.812 1.361  -0.160 N20 A1B8G 18 
A1B8G N22 N2  N 0 1 Y N N N N N 147.787 168.004 147.975 -3.838 1.959  -0.242 N22 A1B8G 19 
A1B8G N9  N3  N 0 1 N N N N N N 146.517 166.790 145.707 -1.357 0.020  0.129  N9  A1B8G 20 
A1B8G O21 O1  O 0 1 Y N N N N N 148.657 168.840 148.712 -5.012 2.264  -0.311 O21 A1B8G 21 
A1B8G O8  O2  O 0 1 N N N N N N 145.559 166.659 143.658 -0.777 -2.019 -0.532 O8  A1B8G 22 
A1B8G H1  H1  H 0 1 N N N N N N 143.954 166.340 146.933 1.665  -2.516 -0.748 H1  A1B8G 23 
A1B8G H2  H2  H 0 1 N N N N N N 142.294 164.649 147.625 4.054  -1.939 -0.639 H2  A1B8G 24 
A1B8G H3  H3  H 0 1 N N N N N N 150.379 170.526 145.366 -6.464 -1.455 0.335  H3  A1B8G 25 
A1B8G H4  H4  H 0 1 N N N N N N 149.392 169.577 143.371 -4.667 -3.034 0.643  H4  A1B8G 26 
A1B8G H5  H5  H 0 1 N N N N N N 147.589 167.828 143.472 -2.320 -2.374 0.550  H5  A1B8G 27 
A1B8G H6  H6  H 0 1 N N N N N N 143.374 162.217 144.267 3.062  2.012  0.629  H6  A1B8G 28 
A1B8G H7  H7  H 0 1 N N N N N N 145.035 163.908 143.577 0.668  1.457  0.525  H7  A1B8G 29 
A1B8G H8  H8  H 0 1 N N N N N N 146.453 166.398 146.625 -1.085 0.930  0.326  H8  A1B8G 30 
# 
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 
A1B8G O8  C7  DOUB N N 1  
A1B8G C17 C18 SING Y N 2  
A1B8G C17 C16 DOUB Y N 3  
A1B8G C18 C19 DOUB Y N 4  
A1B8G C6  C5  DOUB Y N 5  
A1B8G C6  C1  SING Y N 6  
A1B8G C7  C1  SING N N 7  
A1B8G C7  N9  SING N N 8  
A1B8G C5  C4  SING Y N 9  
A1B8G C1  C2  DOUB Y N 10 
A1B8G C16 C15 SING Y N 11 
A1B8G C19 N9  SING N N 12 
A1B8G C19 C14 SING Y N 13 
A1B8G F12 C10 SING N N 14 
A1B8G C4  C10 SING N N 15 
A1B8G C4  C3  DOUB Y N 16 
A1B8G F11 C10 SING N N 17 
A1B8G C2  C3  SING Y N 18 
A1B8G C10 F13 SING N N 19 
A1B8G C15 C14 SING Y N 20 
A1B8G C15 N20 DOUB Y N 21 
A1B8G C14 N22 DOUB Y N 22 
A1B8G N20 O21 SING Y N 23 
A1B8G N22 O21 SING Y N 24 
A1B8G C2  H1  SING N N 25 
A1B8G C3  H2  SING N N 26 
A1B8G C16 H3  SING N N 27 
A1B8G C17 H4  SING N N 28 
A1B8G C18 H5  SING N N 29 
A1B8G C5  H6  SING N N 30 
A1B8G C6  H7  SING N N 31 
A1B8G N9  H8  SING N N 32 
# 
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 
A1B8G SMILES           ACDLabs              14.52   "FC(F)(F)c1ccc(cc1)C(=O)Nc1cccc2nonc12"                                                                  
A1B8G InChI            InChI                1.06    "InChI=1S/C14H8F3N3O2/c15-14(16,17)9-6-4-8(5-7-9)13(21)18-10-2-1-3-11-12(10)20-22-19-11/h1-7H,(H,18,21)" 
A1B8G InChIKey         InChI                1.06    IPFXWELFHYAXSJ-UHFFFAOYSA-N                                                                              
A1B8G SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3nonc23"                                                                  
A1B8G SMILES           CACTVS               3.385   "FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3nonc23"                                                                  
A1B8G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NC(=O)c3ccc(cc3)C(F)(F)F)non2"                                                              
A1B8G SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NC(=O)c3ccc(cc3)C(F)(F)F)non2"                                                              
# 
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 
A1B8G "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,1,3-benzoxadiazol-4-yl)-4-(trifluoromethyl)benzamide"    
A1B8G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,1,3-benzoxadiazol-4-yl)-4-(trifluoromethyl)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 
A1B8G "Create component" 2025-04-11 RCSB 
A1B8G "Initial release"  2025-07-09 RCSB 
# 
