data_A1BZC
# 
_chem_comp.id                                    A1BZC 
_chem_comp.name                                  "cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 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                    2025-06-27 
_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                        320.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZC 
_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        9NNI 
_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 
A1BZC C5  C1  C 0 1 Y N N N N N 18.628 -2.180 -22.774 -0.717 -1.681 0.029  C5  A1BZC 1  
A1BZC C6  C2  C 0 1 Y N N N N N 18.955 -0.862 -22.508 0.570  -1.180 0.031  C6  A1BZC 2  
A1BZC C7  C3  C 0 1 Y N N N N N 17.959 0.052  -22.122 0.788  0.192  0.016  C7  A1BZC 3  
A1BZC C10 C4  C 0 1 Y N N N N N 15.780 0.780  -21.613 0.246  2.422  -0.015 C10 A1BZC 4  
A1BZC C13 C5  C 0 1 Y N N N N N 17.318 -2.610 -22.681 -1.807 -0.830 0.011  C13 A1BZC 5  
A1BZC C15 C6  C 0 1 Y N N N N N 13.759 -1.564 -22.056 -3.844 1.398  -0.867 C15 A1BZC 6  
A1BZC C17 C7  C 0 1 Y N N N N N 13.250 -3.654 -22.194 -4.159 3.073  0.448  C17 A1BZC 7  
A1BZC C21 C8  C 0 1 N N N N N N 19.403 3.516  -21.348 4.356  1.459  0.024  C21 A1BZC 8  
A1BZC C22 C9  C 0 1 N N N N N N 20.098 4.754  -21.773 5.532  1.139  -0.901 C22 A1BZC 9  
A1BZC F1  F1  F 0 1 N N N N N N 19.485 -4.402 -22.679 -0.340 -3.738 -1.093 F1  A1BZC 10 
A1BZC C2  C10 C 0 1 N N N N N N 19.700 -3.157 -23.190 -0.936 -3.171 0.039  C2  A1BZC 11 
A1BZC F3  F2  F 0 1 N N N N N N 19.705 -3.316 -24.552 -0.362 -3.719 1.191  F3  A1BZC 12 
A1BZC F4  F3  F 0 1 N N N N N N 20.961 -2.776 -22.802 -2.308 -3.441 0.028  F4  A1BZC 13 
A1BZC N8  N1  N 0 1 Y N N N N N 18.082 1.426  -21.808 1.931  0.972  0.014  N8  A1BZC 14 
A1BZC C9  C11 C 0 1 Y N N N N N 16.731 1.989  -21.604 1.582  2.302  -0.005 C9  A1BZC 15 
A1BZC C11 C12 C 0 1 Y N N N N N 16.647 -0.387 -22.030 -0.310 1.068  -0.002 C11 A1BZC 16 
A1BZC C12 C13 C 0 1 Y N N N N N 16.305 -1.718 -22.310 -1.619 0.550  -0.005 C12 A1BZC 17 
A1BZC C14 C14 C 0 1 Y N N N N N 14.921 -2.237 -22.219 -2.780 1.460  -0.024 C14 A1BZC 18 
A1BZC N16 N2  N 0 1 Y N N N N N 12.754 -2.465 -22.035 -4.670 2.406  -0.549 N16 A1BZC 19 
A1BZC O18 O1  O 0 1 Y N N N N N 14.574 -3.545 -22.305 -2.989 2.517  0.792  O18 A1BZC 20 
A1BZC C19 C15 C 0 1 N N N N N N 19.265 2.101  -21.695 3.193  0.500  0.028  C19 A1BZC 21 
A1BZC O20 O2  O 0 1 N N N N N N 20.349 1.581  -21.861 3.393  -0.695 0.044  O20 A1BZC 22 
A1BZC C23 C16 C 0 1 N N N N N N 19.942 4.386  -20.277 5.680  0.967  0.612  C23 A1BZC 23 
A1BZC H1  H1  H 0 1 N N N N N N 19.980 -0.534 -22.597 1.411  -1.858 0.046  H1  A1BZC 24 
A1BZC H2  H2  H 0 1 N N N N N N 14.727 0.767  -21.374 -0.314 3.345  -0.030 H2  A1BZC 25 
A1BZC H3  H3  H 0 1 N N N N N N 17.074 -3.640 -22.896 -2.808 -1.237 0.009  H3  A1BZC 26 
A1BZC H4  H4  H 0 1 N N N N N N 13.654 -0.493 -21.960 -3.996 0.672  -1.652 H4  A1BZC 27 
A1BZC H5  H5  H 0 1 N N N N N N 12.686 -4.574 -22.230 -4.604 3.938  0.917  H5  A1BZC 28 
A1BZC H6  H6  H 0 1 N N N N N N 18.354 3.845  -21.377 4.100  2.509  0.168  H6  A1BZC 29 
A1BZC H7  H7  H 0 1 N N N N N N 21.084 4.698  -22.258 5.465  0.235  -1.507 H7  A1BZC 30 
A1BZC H8  H8  H 0 1 N N N N N N 19.527 5.591  -22.200 6.050  1.979  -1.365 H8  A1BZC 31 
A1BZC H9  H9  H 0 1 N N N N N N 16.467 3.028  -21.476 2.280  3.127  -0.011 H9  A1BZC 32 
A1BZC H10 H10 H 0 1 N N N N N N 20.816 4.066  -19.691 6.295  1.692  1.144  H10 A1BZC 33 
A1BZC H11 H11 H 0 1 N N N N N N 19.259 4.960  -19.633 5.709  -0.051 1.002  H11 A1BZC 34 
# 
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 
A1BZC F3  C2  SING N N 1  
A1BZC C2  F4  SING N N 2  
A1BZC C2  C5  SING N N 3  
A1BZC C2  F1  SING N N 4  
A1BZC C5  C13 DOUB Y N 5  
A1BZC C5  C6  SING Y N 6  
A1BZC C13 C12 SING Y N 7  
A1BZC C6  C7  DOUB Y N 8  
A1BZC C12 C14 SING N N 9  
A1BZC C12 C11 DOUB Y N 10 
A1BZC O18 C14 SING Y N 11 
A1BZC O18 C17 SING Y N 12 
A1BZC C14 C15 DOUB Y N 13 
A1BZC C17 N16 DOUB Y N 14 
A1BZC C7  C11 SING Y N 15 
A1BZC C7  N8  SING Y N 16 
A1BZC C15 N16 SING Y N 17 
A1BZC C11 C10 SING Y N 18 
A1BZC O20 C19 DOUB N N 19 
A1BZC N8  C19 SING N N 20 
A1BZC N8  C9  SING Y N 21 
A1BZC C22 C21 SING N N 22 
A1BZC C22 C23 SING N N 23 
A1BZC C19 C21 SING N N 24 
A1BZC C10 C9  DOUB Y N 25 
A1BZC C21 C23 SING N N 26 
A1BZC C6  H1  SING N N 27 
A1BZC C10 H2  SING N N 28 
A1BZC C13 H3  SING N N 29 
A1BZC C15 H4  SING N N 30 
A1BZC C17 H5  SING N N 31 
A1BZC C21 H6  SING N N 32 
A1BZC C22 H7  SING N N 33 
A1BZC C22 H8  SING N N 34 
A1BZC C9  H9  SING N N 35 
A1BZC C23 H10 SING N N 36 
A1BZC C23 H11 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 
A1BZC SMILES           ACDLabs              14.52   "FC(F)(F)c1cc(c2ccn(C(=O)C3CC3)c2c1)c1cnco1"                                                                
A1BZC InChI            InChI                1.06    "InChI=1S/C16H11F3N2O2/c17-16(18,19)10-5-12(14-7-20-8-23-14)11-3-4-21(13(11)6-10)15(22)9-1-2-9/h3-9H,1-2H2" 
A1BZC InChIKey         InChI                1.06    HWUCNNDBMZNEHC-UHFFFAOYSA-N                                                                                 
A1BZC SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1cc2n(ccc2c(c1)c3ocnc3)C(=O)C4CC4"                                                                
A1BZC SMILES           CACTVS               3.385   "FC(F)(F)c1cc2n(ccc2c(c1)c3ocnc3)C(=O)C4CC4"                                                                
A1BZC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cn(c2c1c(cc(c2)C(F)(F)F)c3cnco3)C(=O)C4CC4"                                                              
A1BZC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cn(c2c1c(cc(c2)C(F)(F)F)c3cnco3)C(=O)C4CC4"                                                              
# 
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 
A1BZC "SYSTEMATIC NAME" ACDLabs              14.52   "cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone" 
A1BZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "cyclopropyl-[4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)indol-1-yl]methanone"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BZC "Create component" 2025-03-06 RCSB 
A1BZC "Initial release"  2025-07-02 RCSB 
# 
