data_A1AYE
# 
_chem_comp.id                                    A1AYE 
_chem_comp.name                                  "6-(4-chloro-3-methylphenoxy)pyridin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        234.682 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYE 
_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        7HBJ 
_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 
A1AYE C10  C1  C  0 1 Y N N N N N 10.753 31.736 24.235 -1.178 1.612  -0.747 C10  A1AYE 1  
A1AYE C11  C2  C  0 1 Y N N N N N 11.816 31.687 23.349 -2.433 1.097  -1.008 C11  A1AYE 2  
A1AYE C12  C3  C  0 1 Y N N N N N 11.719 30.893 22.223 -2.926 0.055  -0.244 C12  A1AYE 3  
A1AYE C1   C4  C  0 1 N N N N N N 10.502 29.279 20.722 -2.704 -1.610 1.613  C1   A1AYE 4  
A1AYE C2   C5  C  0 1 Y N N N N N 10.586 30.137 21.948 -2.164 -0.475 0.783  C2   A1AYE 5  
A1AYE C3   C6  C  0 1 Y N N N N N 9.528  30.206 22.857 -0.908 0.036  1.046  C3   A1AYE 6  
A1AYE C4   C7  C  0 1 Y N N N N N 9.616  30.997 23.983 -0.409 1.078  0.277  C4   A1AYE 7  
A1AYE C5   C8  C  0 1 Y N N N N N 7.239  30.907 24.758 1.904  0.807  0.247  C5   A1AYE 8  
A1AYE C6   C9  C  0 1 Y N N N N N 6.430  31.999 25.011 3.174  1.237  0.607  C6   A1AYE 9  
A1AYE C7   C10 C  0 1 Y N N N N N 5.083  31.846 24.867 4.265  0.437  0.316  C7   A1AYE 10 
A1AYE C8   C11 C  0 1 Y N N N N N 4.559  30.611 24.494 4.044  -0.777 -0.332 C8   A1AYE 11 
A1AYE C9   C12 C  0 1 Y N N N N N 5.472  29.562 24.276 2.746  -1.140 -0.661 C9   A1AYE 12 
A1AYE N1   N1  N  0 1 N N N N N N 3.213  30.400 24.350 5.117  -1.618 -0.647 N1   A1AYE 13 
A1AYE N2   N2  N  0 1 Y N N N N N 6.802  29.713 24.418 1.730  -0.352 -0.367 N2   A1AYE 14 
A1AYE O1   O1  O  0 1 N N N N N N 8.586  31.105 24.935 0.827  1.582  0.534  O1   A1AYE 15 
A1AYE CL1  CL1 CL 0 0 N N N N N N 13.076 30.853 21.125 -4.504 -0.590 -0.573 CL1  A1AYE 16 
A1AYE H10  H1  H  0 1 N N N N N N 10.814 32.351 25.121 -0.793 2.426  -1.344 H10  A1AYE 17 
A1AYE H11  H2  H  0 1 N N N N N N 12.710 32.263 23.536 -3.030 1.510  -1.807 H11  A1AYE 18 
A1AYE H12  H3  H  0 1 N N N N N N 10.079 29.864 19.892 -3.246 -1.209 2.469  H12  A1AYE 19 
A1AYE H13  H4  H  0 1 N N N N N N 11.509 28.931 20.449 -3.378 -2.215 1.007  H13  A1AYE 20 
A1AYE H14  H5  H  0 1 N N N N N N 9.857  28.412 20.925 -1.877 -2.229 1.964  H14  A1AYE 21 
A1AYE H3   H6  H  0 1 N N N N N N 8.631  29.633 22.676 -0.313 -0.378 1.846  H3   A1AYE 22 
A1AYE H6   H7  H  0 1 N N N N N N 6.853  32.946 25.314 3.309  2.184  1.108  H6   A1AYE 23 
A1AYE H7   H8  H  0 1 N N N N N N 4.423  32.682 25.042 5.265  0.746  0.584  H7   A1AYE 24 
A1AYE H9   H9  H  0 1 N N N N N N 5.089  28.596 23.983 2.565  -2.079 -1.163 H9   A1AYE 25 
A1AYE HN12 H10 H  0 0 N N N N N N 3.051  29.451 24.079 6.022  -1.358 -0.414 HN12 A1AYE 26 
A1AYE HN11 H11 H  0 0 N N N N N N 2.752  30.582 25.219 4.956  -2.462 -1.098 HN11 A1AYE 27 
# 
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 
A1AYE C1  C2   SING N N 1  
A1AYE C2  C3   DOUB Y N 2  
A1AYE C2  C12  SING Y N 3  
A1AYE C3  C4   SING Y N 4  
A1AYE C4  O1   SING N N 5  
A1AYE C4  C10  DOUB Y N 6  
A1AYE O1  C5   SING N N 7  
A1AYE C5  C6   DOUB Y N 8  
A1AYE C5  N2   SING Y N 9  
A1AYE C6  C7   SING Y N 10 
A1AYE C7  C8   DOUB Y N 11 
A1AYE C8  N1   SING N N 12 
A1AYE C8  C9   SING Y N 13 
A1AYE C9  N2   DOUB Y N 14 
A1AYE C10 C11  SING Y N 15 
A1AYE C11 C12  DOUB Y N 16 
A1AYE C12 CL1  SING N N 17 
A1AYE C10 H10  SING N N 18 
A1AYE C11 H11  SING N N 19 
A1AYE C1  H12  SING N N 20 
A1AYE C1  H13  SING N N 21 
A1AYE C1  H14  SING N N 22 
A1AYE C3  H3   SING N N 23 
A1AYE C6  H6   SING N N 24 
A1AYE C7  H7   SING N N 25 
A1AYE C9  H9   SING N N 26 
A1AYE N1  HN12 SING N N 27 
A1AYE N1  HN11 SING N N 28 
# 
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 
A1AYE SMILES           ACDLabs              12.01 "Cc1cc(ccc1Cl)Oc1ccc(N)cn1"                                                        
A1AYE InChI            InChI                1.06  "InChI=1S/C12H11ClN2O/c1-8-6-10(3-4-11(8)13)16-12-5-2-9(14)7-15-12/h2-7H,14H2,1H3" 
A1AYE InChIKey         InChI                1.06  WLGFEUQNIQLGGZ-UHFFFAOYSA-N                                                        
A1AYE SMILES_CANONICAL CACTVS               3.385 "Cc1cc(Oc2ccc(N)cn2)ccc1Cl"                                                        
A1AYE SMILES           CACTVS               3.385 "Cc1cc(Oc2ccc(N)cn2)ccc1Cl"                                                        
A1AYE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Cl)Oc2ccc(cn2)N"                                                        
A1AYE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1Cl)Oc2ccc(cn2)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 
A1AYE "SYSTEMATIC NAME" ACDLabs              12.01 "6-(4-chloro-3-methylphenoxy)pyridin-3-amine"     
A1AYE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(4-chloranyl-3-methyl-phenoxy)pyridin-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYE "Create component" 2024-07-11 RCSB 
A1AYE "Initial release"  2025-03-26 RCSB 
# 
