data_A1AY6
# 
_chem_comp.id                                    A1AY6 
_chem_comp.name                                  "{3-[(pyridin-2-yl)oxy]phenyl}methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O2" 
_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                        201.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY6 
_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        7HBF 
_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 
A1AY6 C1   C1  C 0 1 N N N N N N -8.796  -3.880 -6.191  3.591  0.906  1.027  C1   A1AY6 1  
A1AY6 O2   O1  O 0 1 N N N N N N -8.943  -3.072 -11.048 -0.731 0.453  -1.195 O2   A1AY6 2  
A1AY6 C11  C2  C 0 1 Y N N N N N -6.962  -3.140 -13.976 -2.934 -0.624 1.355  C11  A1AY6 3  
A1AY6 C3   C3  C 0 1 Y N N N N N -6.779  -3.125 -7.497  2.725  -1.299 0.220  C3   A1AY6 4  
A1AY6 C4   C4  C 0 1 Y N N N N N -6.170  -2.763 -8.682  1.757  -2.076 -0.390 C4   A1AY6 5  
A1AY6 C5   C5  C 0 1 Y N N N N N -6.884  -2.749 -9.865  0.599  -1.492 -0.864 C5   A1AY6 6  
A1AY6 C10  C6  C 0 1 Y N N N N N -7.296  -1.965 -14.605 -4.123 -0.005 1.023  C10  A1AY6 7  
A1AY6 C6   C7  C 0 1 Y N N N N N -8.215  -3.092 -9.845  0.407  -0.125 -0.729 C6   A1AY6 8  
A1AY6 C7   C8  C 0 1 Y N N N N N -8.364  -2.719 -12.242 -1.865 0.306  -0.465 C7   A1AY6 9  
A1AY6 C8   C9  C 0 1 Y N N N N N -8.782  -1.513 -12.788 -3.025 0.964  -0.856 C8   A1AY6 10 
A1AY6 C9   C10 C 0 1 Y N N N N N -8.224  -1.144 -13.991 -4.175 0.805  -0.102 C9   A1AY6 11 
A1AY6 C12  C11 C 0 1 Y N N N N N -8.839  -3.452 -8.663  1.379  0.652  -0.116 C12  A1AY6 12 
A1AY6 C2   C12 C 0 1 Y N N N N N -8.120  -3.480 -7.481  2.534  0.062  0.362  C2   A1AY6 13 
A1AY6 N1   N1  N 0 1 Y N N N N N -7.492  -3.528 -12.799 -1.854 -0.454 0.617  N1   A1AY6 14 
A1AY6 O1   O2  O 0 1 N N N N N N -10.210 -3.750 -6.244  4.512  1.379  0.042  O1   A1AY6 15 
A1AY6 H13  H1  H 0 1 N N N N N N -8.415  -3.240 -5.382  3.119  1.755  1.522  H13  A1AY6 16 
A1AY6 H12  H2  H 0 1 N N N N N N -8.548  -4.930 -5.976  4.124  0.306  1.764  H12  A1AY6 17 
A1AY6 H11  H3  H 0 1 N N N N N N -6.237  -3.786 -14.449 -2.887 -1.253 2.233  H11  A1AY6 18 
A1AY6 H3   H4  H 0 1 N N N N N N -6.209  -3.132 -6.579  3.630  -1.758 0.591  H3   A1AY6 19 
A1AY6 H4   H5  H 0 1 N N N N N N -5.126  -2.488 -8.684  1.907  -3.141 -0.495 H4   A1AY6 20 
A1AY6 H5   H6  H 0 1 N N N N N N -6.403  -2.473 -10.792 -0.156 -2.099 -1.341 H5   A1AY6 21 
A1AY6 H10  H7  H 0 1 N N N N N N -6.848  -1.691 -15.549 -5.003 -0.150 1.632  H10  A1AY6 22 
A1AY6 H8   H8  H 0 1 N N N N N N -9.513  -0.892 -12.291 -3.028 1.590  -1.735 H8   A1AY6 23 
A1AY6 H9   H9  H 0 1 N N N N N N -8.511  -0.212 -14.456 -5.093 1.301  -0.384 H9   A1AY6 24 
A1AY6 H121 H10 H 0 0 N N N N N N -9.887  -3.711 -8.663  1.233  1.717  -0.009 H121 A1AY6 25 
A1AY6 HO1  H11 H 0 1 N N N N N N -10.584 -4.013 -5.411  5.221  1.931  0.400  HO1  A1AY6 26 
# 
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 
A1AY6 O1  C1   SING N N 1  
A1AY6 C1  C2   SING N N 2  
A1AY6 C2  C3   DOUB Y N 3  
A1AY6 C2  C12  SING Y N 4  
A1AY6 C3  C4   SING Y N 5  
A1AY6 C4  C5   DOUB Y N 6  
A1AY6 C5  C6   SING Y N 7  
A1AY6 C6  O2   SING N N 8  
A1AY6 C6  C12  DOUB Y N 9  
A1AY6 O2  C7   SING N N 10 
A1AY6 C7  C8   DOUB Y N 11 
A1AY6 C7  N1   SING Y N 12 
A1AY6 C8  C9   SING Y N 13 
A1AY6 C9  C10  DOUB Y N 14 
A1AY6 C10 C11  SING Y N 15 
A1AY6 C11 N1   DOUB Y N 16 
A1AY6 C1  H13  SING N N 17 
A1AY6 C1  H12  SING N N 18 
A1AY6 C11 H11  SING N N 19 
A1AY6 C3  H3   SING N N 20 
A1AY6 C4  H4   SING N N 21 
A1AY6 C5  H5   SING N N 22 
A1AY6 C10 H10  SING N N 23 
A1AY6 C8  H8   SING N N 24 
A1AY6 C9  H9   SING N N 25 
A1AY6 C12 H121 SING N N 26 
A1AY6 O1  HO1  SING N N 27 
# 
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 
A1AY6 SMILES           ACDLabs              12.01 "OCc1cc(ccc1)Oc1ccccn1"                                                      
A1AY6 InChI            InChI                1.06  "InChI=1S/C12H11NO2/c14-9-10-4-3-5-11(8-10)15-12-6-1-2-7-13-12/h1-8,14H,9H2" 
A1AY6 InChIKey         InChI                1.06  BXCKKTGCZQDZBY-UHFFFAOYSA-N                                                  
A1AY6 SMILES_CANONICAL CACTVS               3.385 "OCc1cccc(Oc2ccccn2)c1"                                                      
A1AY6 SMILES           CACTVS               3.385 "OCc1cccc(Oc2ccccn2)c1"                                                      
A1AY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)Oc2cccc(c2)CO"                                                    
A1AY6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)Oc2cccc(c2)CO"                                                    
# 
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 
A1AY6 "SYSTEMATIC NAME" ACDLabs              12.01 "{3-[(pyridin-2-yl)oxy]phenyl}methanol" 
A1AY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-pyridin-2-yloxyphenyl)methanol"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AY6 "Create component" 2024-07-11 RCSB 
A1AY6 "Initial release"  2025-03-26 RCSB 
# 
