data_A1AYG
# 
_chem_comp.id                                    A1AYG 
_chem_comp.name                                  "6-(2,3-dimethylphenoxy)pyridin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 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                        214.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYG 
_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        7HBK 
_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 
A1AYG O1   O1  O 0 1 N N N N N N 8.147  -14.623 -23.911 0.022  -0.701 1.304  O1   A1AYG 1  
A1AYG C1   C1  C 0 1 N N N N N N 3.303  -14.174 -24.778 3.750  1.897  -0.477 C1   A1AYG 2  
A1AYG C2   C2  C 0 1 Y N N N N N 4.638  -13.594 -24.371 3.007  0.595  -0.322 C2   A1AYG 3  
A1AYG C3   C3  C 0 1 Y N N N N N 4.734  -12.250 -24.033 3.487  -0.551 -0.929 C3   A1AYG 4  
A1AYG C4   C4  C 0 1 Y N N N N N 5.943  -11.698 -23.663 2.808  -1.747 -0.789 C4   A1AYG 5  
A1AYG C5   C5  C 0 1 Y N N N N N 7.077  -12.488 -23.623 1.648  -1.801 -0.042 C5   A1AYG 6  
A1AYG C6   C6  C 0 1 Y N N N N N 6.992  -13.822 -23.965 1.163  -0.652 0.568  C6   A1AYG 7  
A1AYG C10  C7  C 0 1 Y N N N N N 10.818 -14.706 -26.989 -3.477 0.238  -0.578 C10  A1AYG 8  
A1AYG C11  C8  C 0 1 Y N N N N N 11.205 -14.441 -25.667 -2.268 0.159  -1.253 C11  A1AYG 9  
A1AYG C12  C9  C 0 1 Y N N N N N 5.791  -14.392 -24.334 1.849  0.546  0.430  C12  A1AYG 10 
A1AYG C13  C10 C 0 1 N N N N N N 5.728  -15.853 -24.699 1.330  1.794  1.097  C13  A1AYG 11 
A1AYG C7   C11 C 0 1 Y N N N N N 9.064  -14.637 -24.929 -1.147 -0.390 0.688  C7   A1AYG 12 
A1AYG C8   C12 C 0 1 Y N N N N N 8.575  -14.901 -26.193 -2.319 -0.325 1.431  C8   A1AYG 13 
A1AYG C9   C13 C 0 1 Y N N N N N 9.468  -14.937 -27.223 -3.505 -0.007 0.794  C9   A1AYG 14 
A1AYG N1   N1  N 0 1 N N N N N N 11.747 -14.720 -27.998 -4.653 0.563  -1.264 N1   A1AYG 15 
A1AYG N2   N2  N 0 1 Y N N N N N 10.329 -14.411 -24.645 -1.156 -0.147 -0.612 N2   A1AYG 16 
A1AYG H12  H1  H 0 1 N N N N N N 3.177  -14.078 -25.867 3.378  2.425  -1.355 H12  A1AYG 17 
A1AYG H13  H2  H 0 1 N N N N N N 3.264  -15.237 -24.497 3.595  2.511  0.409  H13  A1AYG 18 
A1AYG H14  H3  H 0 1 N N N N N N 2.496  -13.630 -24.266 4.814  1.695  -0.598 H14  A1AYG 19 
A1AYG H3   H4  H 0 1 N N N N N N 3.851  -11.629 -24.060 4.394  -0.511 -1.514 H3   A1AYG 20 
A1AYG H4   H5  H 0 1 N N N N N N 6.004  -10.651 -23.405 3.185  -2.641 -1.265 H4   A1AYG 21 
A1AYG H5   H6  H 0 1 N N N N N N 8.024  -12.063 -23.326 1.117  -2.735 0.067  H5   A1AYG 22 
A1AYG H11  H7  H 0 1 N N N N N N 12.248 -14.253 -25.461 -2.236 0.351  -2.316 H11  A1AYG 23 
A1AYG H132 H8  H 0 0 N N N N N N 5.907  -15.970 -25.778 0.651  2.311  0.419  H132 A1AYG 24 
A1AYG H131 H9  H 0 0 N N N N N N 6.497  -16.404 -24.138 0.798  1.524  2.009  H131 A1AYG 25 
A1AYG H133 H10 H 0 0 N N N N N N 4.734  -16.251 -24.447 2.166  2.449  1.343  H133 A1AYG 26 
A1AYG H8   H11 H 0 1 N N N N N N 7.522  -15.073 -26.360 -2.304 -0.521 2.493  H8   A1AYG 27 
A1AYG H9   H12 H 0 1 N N N N N N 9.124  -15.146 -28.225 -4.431 0.052  1.347  H9   A1AYG 28 
A1AYG HN12 H13 H 0 0 N N N N N N 12.653 -14.532 -27.620 -4.625 0.736  -2.218 HN12 A1AYG 29 
A1AYG HN11 H14 H 0 0 N N N N N N 11.749 -15.619 -28.437 -5.495 0.617  -0.785 HN11 A1AYG 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 
A1AYG C1  C2   SING N N 1  
A1AYG C2  C3   DOUB Y N 2  
A1AYG C2  C12  SING Y N 3  
A1AYG C3  C4   SING Y N 4  
A1AYG C4  C5   DOUB Y N 5  
A1AYG C5  C6   SING Y N 6  
A1AYG C6  O1   SING N N 7  
A1AYG C6  C12  DOUB Y N 8  
A1AYG O1  C7   SING N N 9  
A1AYG C7  C8   DOUB Y N 10 
A1AYG C7  N2   SING Y N 11 
A1AYG C8  C9   SING Y N 12 
A1AYG C9  C10  DOUB Y N 13 
A1AYG C10 N1   SING N N 14 
A1AYG C10 C11  SING Y N 15 
A1AYG C11 N2   DOUB Y N 16 
A1AYG C12 C13  SING N N 17 
A1AYG C1  H12  SING N N 18 
A1AYG C1  H13  SING N N 19 
A1AYG C1  H14  SING N N 20 
A1AYG C3  H3   SING N N 21 
A1AYG C4  H4   SING N N 22 
A1AYG C5  H5   SING N N 23 
A1AYG C11 H11  SING N N 24 
A1AYG C13 H132 SING N N 25 
A1AYG C13 H131 SING N N 26 
A1AYG C13 H133 SING N N 27 
A1AYG C8  H8   SING N N 28 
A1AYG C9  H9   SING N N 29 
A1AYG N1  HN12 SING N N 30 
A1AYG N1  HN11 SING N N 31 
# 
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 
A1AYG SMILES           ACDLabs              12.01 "Cc1cccc(Oc2ccc(N)cn2)c1C"                                                         
A1AYG InChI            InChI                1.06  "InChI=1S/C13H14N2O/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(14)8-15-13/h3-8H,14H2,1-2H3" 
A1AYG InChIKey         InChI                1.06  XINLHLGITRDWJY-UHFFFAOYSA-N                                                        
A1AYG SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Oc2ccc(N)cn2)c1C"                                                         
A1AYG SMILES           CACTVS               3.385 "Cc1cccc(Oc2ccc(N)cn2)c1C"                                                         
A1AYG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)Oc2ccc(cn2)N"                                                         
A1AYG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)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 
A1AYG "SYSTEMATIC NAME" ACDLabs              12.01 "6-(2,3-dimethylphenoxy)pyridin-3-amine" 
A1AYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(2,3-dimethylphenoxy)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 
A1AYG "Create component" 2024-07-11 RCSB 
A1AYG "Initial release"  2025-03-26 RCSB 
# 
