data_A1AYB
# 
_chem_comp.id                                    A1AYB 
_chem_comp.name                                  "N-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine" 
_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                     A1AYB 
_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        7HBG 
_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 
A1AYB C11  C1  C 0 1 Y N N N N N -6.807 -2.340 -8.227  -3.269 1.587  -0.503 C11  A1AYB 1  
A1AYB C12  C2  C 0 1 Y N N N N N -8.353 -1.824 -13.192 0.599  -1.210 -0.941 C12  A1AYB 2  
A1AYB C13  C3  C 0 1 Y N N N N N -7.569 -1.663 -14.325 1.870  -0.694 -1.101 C13  A1AYB 3  
A1AYB C5   C4  C 0 1 Y N N N N N -6.825 -3.485 -12.379 0.332  0.083  1.066  C5   A1AYB 4  
A1AYB C1   C5  C 0 1 N N N N N N -3.588 -1.231 -14.540 6.095  0.423  0.175  C1   A1AYB 5  
A1AYB C2   C6  C 0 1 N N N N N N -5.553 -2.219 -15.731 3.759  0.770  -0.359 C2   A1AYB 6  
A1AYB C3   C7  C 0 1 Y N N N N N -6.400 -2.394 -14.498 2.372  0.208  -0.181 C3   A1AYB 7  
A1AYB C4   C8  C 0 1 Y N N N N N -6.044 -3.304 -13.509 1.604  0.596  0.901  C4   A1AYB 8  
A1AYB C10  C9  C 0 1 Y N N N N N -7.457 -3.058 -7.253  -4.573 1.212  -0.248 C10  A1AYB 9  
A1AYB C6   C10 C 0 1 Y N N N N N -7.972 -2.738 -12.232 -0.177 -0.818 0.141  C6   A1AYB 10 
A1AYB C7   C11 C 0 1 Y N N N N N -8.305 -2.956 -9.811  -2.481 -0.488 0.123  C7   A1AYB 11 
A1AYB C8   C12 C 0 1 Y N N N N N -9.049 -3.702 -8.909  -3.767 -0.935 0.396  C8   A1AYB 12 
A1AYB C9   C13 C 0 1 Y N N N N N -8.598 -3.752 -7.609  -4.833 -0.072 0.210  C9   A1AYB 13 
A1AYB N1   N1  N 0 1 N N N N N N -4.587 -1.093 -15.620 4.729  -0.095 0.327  N1   A1AYB 14 
A1AYB N2   N2  N 0 1 Y N N N N N -7.224 -2.277 -9.507  -2.273 0.742  -0.317 N2   A1AYB 15 
A1AYB O1   O1  O 0 1 N N N N N N -8.784 -2.921 -11.094 -1.428 -1.325 0.301  O1   A1AYB 16 
A1AYB H11  H1  H 0 1 N N N N N N -5.915 -1.797 -7.953  -3.062 2.584  -0.864 H11  A1AYB 17 
A1AYB H12  H2  H 0 1 N N N N N N -9.252 -1.240 -13.063 0.207  -1.914 -1.659 H12  A1AYB 18 
A1AYB H13  H3  H 0 1 N N N N N N -7.872 -0.958 -15.085 2.472  -0.995 -1.945 H13  A1AYB 19 
A1AYB H5   H4  H 0 1 N N N N N N -6.538 -4.202 -11.624 -0.266 0.382  1.914  H5   A1AYB 20 
A1AYB H15  H5  H 0 1 N N N N N N -2.924 -0.354 -14.540 6.155  1.423  0.604  H15  A1AYB 21 
A1AYB H16  H6  H 0 1 N N N N N N -4.103 -1.301 -13.571 6.793  -0.236 0.692  H16  A1AYB 22 
A1AYB H14  H7  H 0 1 N N N N N N -2.993 -2.141 -14.705 6.352  0.465  -0.883 H14  A1AYB 23 
A1AYB H22  H8  H 0 1 N N N N N N -6.216 -2.028 -16.587 4.000  0.815  -1.421 H22  A1AYB 24 
A1AYB H23  H9  H 0 1 N N N N N N -4.990 -3.148 -15.904 3.802  1.773  0.066  H23  A1AYB 25 
A1AYB H4   H10 H 0 1 N N N N N N -5.139 -3.882 -13.624 1.998  1.301  1.618  H4   A1AYB 26 
A1AYB H10  H11 H 0 1 N N N N N N -7.087 -3.080 -6.238  -5.382 1.911  -0.403 H10  A1AYB 27 
A1AYB H8   H12 H 0 1 N N N N N N -9.945 -4.222 -9.214  -3.933 -1.940 0.755  H8   A1AYB 28 
A1AYB H9   H13 H 0 1 N N N N N N -9.133 -4.331 -6.871  -5.844 -0.390 0.418  H9   A1AYB 29 
A1AYB HN13 H14 H 0 0 N N N N N N -5.106 -0.254 -15.457 4.663  -1.045 -0.004 HN13 A1AYB 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 
A1AYB C1  N1   SING N N 1  
A1AYB N1  C2   SING N N 2  
A1AYB C2  C3   SING N N 3  
A1AYB C3  C4   DOUB Y N 4  
A1AYB C3  C13  SING Y N 5  
A1AYB C4  C5   SING Y N 6  
A1AYB C5  C6   DOUB Y N 7  
A1AYB C6  O1   SING N N 8  
A1AYB C6  C12  SING Y N 9  
A1AYB O1  C7   SING N N 10 
A1AYB C7  C8   DOUB Y N 11 
A1AYB C7  N2   SING Y N 12 
A1AYB C8  C9   SING Y N 13 
A1AYB C9  C10  DOUB Y N 14 
A1AYB C10 C11  SING Y N 15 
A1AYB C11 N2   DOUB Y N 16 
A1AYB C12 C13  DOUB Y N 17 
A1AYB C11 H11  SING N N 18 
A1AYB C12 H12  SING N N 19 
A1AYB C13 H13  SING N N 20 
A1AYB C5  H5   SING N N 21 
A1AYB C1  H15  SING N N 22 
A1AYB C1  H16  SING N N 23 
A1AYB C1  H14  SING N N 24 
A1AYB C2  H22  SING N N 25 
A1AYB C2  H23  SING N N 26 
A1AYB C4  H4   SING N N 27 
A1AYB C10 H10  SING N N 28 
A1AYB C8  H8   SING N N 29 
A1AYB C9  H9   SING N N 30 
A1AYB N1  HN13 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 
A1AYB SMILES           ACDLabs              12.01 "CNCc1ccc(cc1)Oc1ccccn1"                                                             
A1AYB InChI            InChI                1.06  "InChI=1S/C13H14N2O/c1-14-10-11-5-7-12(8-6-11)16-13-4-2-3-9-15-13/h2-9,14H,10H2,1H3" 
A1AYB InChIKey         InChI                1.06  AFHNQZMRTDPSDR-UHFFFAOYSA-N                                                          
A1AYB SMILES_CANONICAL CACTVS               3.385 "CNCc1ccc(Oc2ccccn2)cc1"                                                             
A1AYB SMILES           CACTVS               3.385 "CNCc1ccc(Oc2ccccn2)cc1"                                                             
A1AYB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCc1ccc(cc1)Oc2ccccn2"                                                             
A1AYB SMILES           "OpenEye OEToolkits" 2.0.7 "CNCc1ccc(cc1)Oc2ccccn2"                                                             
# 
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 
A1AYB "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-1-{4-[(pyridin-2-yl)oxy]phenyl}methanamine" 
A1AYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-1-(4-pyridin-2-yloxyphenyl)methanamine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYB "Create component" 2024-07-11 RCSB 
A1AYB "Initial release"  2025-03-26 RCSB 
# 
