data_A1BY9
# 
_chem_comp.id                                    A1BY9 
_chem_comp.name                                  "N-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 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                     2025-03-06 
_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                        297.233 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BY9 
_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        9NNO 
_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 
A1BY9 C5  C1  C 0 1 Y N N N N N 18.477 -1.629 -22.895 -1.760 1.073  -0.012 C5  A1BY9 1  
A1BY9 C6  C2  C 0 1 Y N N N N N 18.640 -0.267 -22.667 -0.535 1.712  -0.116 C6  A1BY9 2  
A1BY9 C7  C3  C 0 1 Y N N N N N 17.531 0.492  -22.271 0.627  0.951  -0.177 C7  A1BY9 3  
A1BY9 C13 C4  C 0 1 N N N N N N 19.782 4.988  -21.562 5.589  0.684  -0.186 C13 A1BY9 4  
A1BY9 C15 C5  C 0 1 Y N N N N N 16.165 -1.394 -22.341 -0.584 -1.015 -0.038 C15 A1BY9 5  
A1BY9 C17 C6  C 0 1 Y N N N N N 14.828 -2.003 -22.187 -0.598 -2.492 0.002  C17 A1BY9 6  
A1BY9 C20 C7  C 0 1 Y N N N N N 13.242 -3.491 -22.047 -1.267 -4.556 0.105  C20 A1BY9 7  
A1BY9 F1  F1  F 0 1 N N N N N N 19.242 -3.247 -24.433 -3.348 2.150  1.386  F1  A1BY9 8  
A1BY9 C2  C8  C 0 1 N N N N N N 19.625 -2.507 -23.334 -3.039 1.868  0.051  C2  A1BY9 9  
A1BY9 F3  F2  F 0 1 N N N N N N 20.740 -1.778 -23.683 -2.878 3.066  -0.653 F3  A1BY9 10 
A1BY9 F4  F3  F 0 1 N N N N N N 19.964 -3.392 -22.346 -4.078 1.127  -0.522 F4  A1BY9 11 
A1BY9 N8  N1  N 0 1 N N N N N N 17.601 1.866  -21.995 1.863  1.587  -0.282 N8  A1BY9 12 
A1BY9 C9  C9  C 0 1 N N N N N N 18.730 2.563  -21.717 3.000  0.864  -0.239 C9  A1BY9 13 
A1BY9 O10 O1  O 0 1 N N N N N N 19.830 2.035  -21.702 2.947  -0.347 -0.202 O10 A1BY9 14 
A1BY9 C11 C10 C 0 1 N N N N N N 18.586 4.039  -21.411 4.336  1.561  -0.236 C11 A1BY9 15 
A1BY9 C12 C11 C 0 1 N N N N N N 19.337 4.536  -20.171 5.168  1.487  1.046  C12 A1BY9 16 
A1BY9 N14 N2  N 0 1 Y N N N N N 16.348 -0.091 -22.129 0.574  -0.370 -0.138 N14 A1BY9 17 
A1BY9 C16 C12 C 0 1 Y N N N N N 17.228 -2.201 -22.733 -1.786 -0.310 0.027  C16 A1BY9 18 
A1BY9 C18 C13 C 0 1 Y N N N N N 13.639 -1.382 -22.048 0.482  -3.314 -0.052 C18 A1BY9 19 
A1BY9 N19 N3  N 0 1 Y N N N N N 12.676 -2.324 -21.955 0.033  -4.575 0.014  N19 A1BY9 20 
A1BY9 O21 O2  O 0 1 Y N N N N N 14.565 -3.322 -22.189 -1.687 -3.285 0.107  O21 A1BY9 21 
A1BY9 H1  H1  H 0 1 N N N N N N 19.606 0.198  -22.793 -0.483 2.790  -0.149 H1  A1BY9 22 
A1BY9 H2  H2  H 0 1 N N N N N N 20.728 4.618  -21.984 5.447  -0.396 -0.156 H2  A1BY9 23 
A1BY9 H3  H3  H 0 1 N N N N N N 19.621 6.029  -21.880 6.466  1.027  -0.736 H3  A1BY9 24 
A1BY9 H4  H4  H 0 1 N N N N N N 12.730 -4.441 -22.014 -1.903 -5.427 0.174  H4  A1BY9 25 
A1BY9 H5  H5  H 0 1 N N N N N N 16.741 2.377  -22.004 1.905  2.551  -0.385 H5  A1BY9 26 
A1BY9 H6  H6  H 0 1 N N N N N N 17.594 4.481  -21.585 4.388  2.480  -0.819 H6  A1BY9 27 
A1BY9 H7  H7  H 0 1 N N N N N N 19.963 3.841  -19.592 4.749  0.936  1.887  H7  A1BY9 28 
A1BY9 H8  H8  H 0 1 N N N N N N 18.857 5.252  -19.488 5.768  2.359  1.307  H8  A1BY9 29 
A1BY9 H9  H9  H 0 1 N N N N N N 17.081 -3.256 -22.908 -2.725 -0.838 0.108  H9  A1BY9 30 
A1BY9 H10 H10 H 0 1 N N N N N N 13.484 -0.314 -22.016 1.515  -3.007 -0.133 H10 A1BY9 31 
# 
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 
A1BY9 F1  C2  SING N N 1  
A1BY9 F3  C2  SING N N 2  
A1BY9 C2  C5  SING N N 3  
A1BY9 C2  F4  SING N N 4  
A1BY9 C5  C16 DOUB Y N 5  
A1BY9 C5  C6  SING Y N 6  
A1BY9 C16 C15 SING Y N 7  
A1BY9 C6  C7  DOUB Y N 8  
A1BY9 C15 C17 SING N N 9  
A1BY9 C15 N14 DOUB Y N 10 
A1BY9 C7  N14 SING Y N 11 
A1BY9 C7  N8  SING N N 12 
A1BY9 O21 C17 SING Y N 13 
A1BY9 O21 C20 SING Y N 14 
A1BY9 C17 C18 DOUB Y N 15 
A1BY9 C18 N19 SING Y N 16 
A1BY9 C20 N19 DOUB Y N 17 
A1BY9 N8  C9  SING N N 18 
A1BY9 C9  O10 DOUB N N 19 
A1BY9 C9  C11 SING N N 20 
A1BY9 C13 C11 SING N N 21 
A1BY9 C13 C12 SING N N 22 
A1BY9 C11 C12 SING N N 23 
A1BY9 C6  H1  SING N N 24 
A1BY9 C13 H2  SING N N 25 
A1BY9 C13 H3  SING N N 26 
A1BY9 C20 H4  SING N N 27 
A1BY9 N8  H5  SING N N 28 
A1BY9 C11 H6  SING N N 29 
A1BY9 C12 H7  SING N N 30 
A1BY9 C12 H8  SING N N 31 
A1BY9 C16 H9  SING N N 32 
A1BY9 C18 H10 SING N N 33 
# 
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 
A1BY9 SMILES           ACDLabs              14.52   "FC(F)(F)c1cc(nc(c1)c1cnco1)NC(=O)C1CC1"                                                                       
A1BY9 InChI            InChI                1.06    "InChI=1S/C13H10F3N3O2/c14-13(15,16)8-3-9(10-5-17-6-21-10)18-11(4-8)19-12(20)7-1-2-7/h3-7H,1-2H2,(H,18,19,20)" 
A1BY9 InChIKey         InChI                1.06    ZFIYGIJALJMZIZ-UHFFFAOYSA-N                                                                                    
A1BY9 SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1cc(NC(=O)C2CC2)nc(c1)c3ocnc3"                                                                       
A1BY9 SMILES           CACTVS               3.385   "FC(F)(F)c1cc(NC(=O)C2CC2)nc(c1)c3ocnc3"                                                                       
A1BY9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(nc1c2cnco2)NC(=O)C3CC3)C(F)(F)F"                                                                       
A1BY9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cc(nc1c2cnco2)NC(=O)C3CC3)C(F)(F)F"                                                                       
# 
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 
A1BY9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide"    
A1BY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BY9 "Create component" 2025-03-06 RCSB 
A1BY9 "Initial release"  2025-04-23 RCSB 
# 
