data_A1CYF
# 
_chem_comp.id                                    A1CYF 
_chem_comp.name                                  "3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        175.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYF 
_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        13SH 
_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 
A1CYF C1 C1 C 0 1 N N N N N N -20.849 12.492 14.322 4.446  0.595  -0.005 C1 A1CYF 1  
A1CYF C2 C2 C 0 1 Y N N N N N -19.705 11.562 14.247 3.033  0.073  0.001  C2 A1CYF 2  
A1CYF N1 N1 N 0 1 Y N N N N N -18.449 11.821 14.133 1.938  0.792  0.000  N1 A1CYF 3  
A1CYF C3 C3 C 0 1 Y N N N N N -17.866 10.574 14.092 0.919  -0.097 0.001  C3 A1CYF 4  
A1CYF N2 N2 N 0 1 Y N N N N N -18.705 9.586  14.185 1.450  -1.292 0.003  N2 A1CYF 5  
A1CYF O1 O1 O 0 1 Y N N N N N -19.952 10.249 14.309 2.660  -1.211 0.003  O1 A1CYF 6  
A1CYF C4 C4 C 0 1 Y N N N N N -16.412 10.376 14.037 -0.530 0.224  0.001  C4 A1CYF 7  
A1CYF C5 C5 C 0 1 Y N N N N N -15.549 11.440 14.249 -0.952 1.552  0.000  C5 A1CYF 8  
A1CYF C6 C6 C 0 1 Y N N N N N -14.181 11.256 14.237 -2.300 1.849  0.000  C6 A1CYF 9  
A1CYF C7 C7 C 0 1 Y N N N N N -13.655 9.995  14.086 -3.236 0.832  0.001  C7 A1CYF 10 
A1CYF C8 C8 C 0 1 Y N N N N N -14.501 8.917  13.864 -2.824 -0.496 0.002  C8 A1CYF 11 
A1CYF N3 N3 N 0 1 N N N N N N -13.984 7.652  13.689 -3.773 -1.521 -0.003 N3 A1CYF 12 
A1CYF C9 C9 C 0 1 Y N N N N N -15.881 9.108  13.871 -1.472 -0.802 -0.004 C9 A1CYF 13 
A1CYF H1 H1 H 0 1 N N N N N N -20.484 13.528 14.265 5.143  -0.244 -0.008 H1 A1CYF 14 
A1CYF H2 H2 H 0 1 N N N N N N -21.534 12.298 13.484 4.606  1.202  -0.896 H2 A1CYF 15 
A1CYF H3 H3 H 0 1 N N N N N N -21.381 12.342 15.273 4.613  1.203  0.884  H3 A1CYF 16 
A1CYF H4 H4 H 0 1 N N N N N N -15.952 12.426 14.426 -0.223 2.349  -0.000 H4 A1CYF 17 
A1CYF H5 H5 H 0 1 N N N N N N -13.522 12.105 14.347 -2.625 2.879  -0.000 H5 A1CYF 18 
A1CYF H6 H6 H 0 1 N N N N N N -12.587 9.843  14.140 -4.289 1.069  0.002  H6 A1CYF 19 
A1CYF H7 H7 H 0 1 N N N N N N -12.985 7.694  13.710 -3.486 -2.448 -0.010 H7 A1CYF 20 
A1CYF H8 H8 H 0 1 N N N N N N -14.308 7.055  14.423 -4.719 -1.307 0.001  H8 A1CYF 21 
A1CYF H9 H9 H 0 1 N N N N N N -16.541 8.262  13.746 -1.150 -1.833 -0.004 H9 A1CYF 22 
# 
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 
A1CYF N3 C8 SING N N 1  
A1CYF C8 C9 DOUB Y N 2  
A1CYF C8 C7 SING Y N 3  
A1CYF C9 C4 SING Y N 4  
A1CYF C4 C3 SING N N 5  
A1CYF C4 C5 DOUB Y N 6  
A1CYF C7 C6 DOUB Y N 7  
A1CYF C3 N1 SING Y N 8  
A1CYF C3 N2 DOUB Y N 9  
A1CYF N1 C2 DOUB Y N 10 
A1CYF N2 O1 SING Y N 11 
A1CYF C6 C5 SING Y N 12 
A1CYF C2 O1 SING Y N 13 
A1CYF C2 C1 SING N N 14 
A1CYF C1 H1 SING N N 15 
A1CYF C1 H2 SING N N 16 
A1CYF C1 H3 SING N N 17 
A1CYF C5 H4 SING N N 18 
A1CYF C6 H5 SING N N 19 
A1CYF C7 H6 SING N N 20 
A1CYF N3 H7 SING N N 21 
A1CYF N3 H8 SING N N 22 
A1CYF C9 H9 SING N N 23 
# 
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 
A1CYF SMILES           ACDLabs              14.52   "Nc1cccc(c1)c1nc(C)on1"                                              
A1CYF InChI            InChI                1.06    "InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3" 
A1CYF InChIKey         InChI                1.06    CTRGRIHPFAVSOF-UHFFFAOYSA-N                                          
A1CYF SMILES_CANONICAL CACTVS               3.385   "Cc1onc(n1)c2cccc(N)c2"                                              
A1CYF SMILES           CACTVS               3.385   "Cc1onc(n1)c2cccc(N)c2"                                              
A1CYF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(no1)c2cccc(c2)N"                                              
A1CYF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(no1)c2cccc(c2)N"                                              
# 
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 
A1CYF "SYSTEMATIC NAME" ACDLabs              14.52   "3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline" 
A1CYF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CYF "Create component" 2025-10-10 RCSB 
A1CYF "Initial release"  2025-12-10 RCSB 
# 
