data_PYF # _chem_comp.id PYF _chem_comp.name 3-PYRIDINYLCARBINOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYRIDIN-3-YLMETHANOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 109.126 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PYF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1R16 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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.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 PYF N1 N1 N 0 1 Y N N 10.046 -2.563 14.842 1.169 -0.089 -1.550 N1 PYF 1 PYF C2 C2 C 0 1 Y N N 10.729 -2.246 16.061 1.171 0.159 -0.255 C2 PYF 2 PYF C3 C3 C 0 1 Y N N 10.202 -2.630 17.332 -0.014 0.285 0.441 C3 PYF 3 PYF C4 C4 C 0 1 Y N N 8.953 -3.356 17.269 -1.215 0.159 -0.239 C4 PYF 4 PYF C5 C5 C 0 1 Y N N 8.289 -3.664 16.083 -1.178 -0.095 -1.601 C5 PYF 5 PYF C6 C6 C 0 1 Y N N 8.837 -3.264 14.868 0.046 -0.215 -2.230 C6 PYF 6 PYF C7 C7 C 0 1 N N N 10.910 -2.286 18.724 -0.002 0.563 1.923 C7 PYF 7 PYF O7 O7 O 0 1 N N N 10.404 -2.619 19.754 -0.000 -0.673 2.639 O7 PYF 8 PYF H2 H2 H 0 1 N N N 11.683 -1.693 16.020 2.111 0.256 0.267 H2 PYF 9 PYF H4 H4 H 0 1 N N N 8.469 -3.702 18.198 -2.158 0.257 0.279 H4 PYF 10 PYF H5 H5 H 0 1 N N N 7.337 -4.220 16.106 -2.094 -0.200 -2.163 H5 PYF 11 PYF H6 H6 H 0 1 N N N 8.314 -3.502 13.927 0.084 -0.414 -3.291 H6 PYF 12 PYF H71 1H7 H 0 1 N N N 11.094 -1.187 18.762 -0.889 1.137 2.192 H71 PYF 13 PYF H72 2H7 H 0 1 N N N 11.950 -2.687 18.698 0.890 1.132 2.179 H72 PYF 14 PYF HO7 HO7 H 0 1 N N N 10.825 -2.415 20.581 0.007 -0.451 3.580 HO7 PYF 15 # # 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 PYF N1 C2 DOUB Y N 1 PYF N1 C6 SING Y N 2 PYF C2 C3 SING Y N 3 PYF C2 H2 SING N N 4 PYF C3 C4 DOUB Y N 5 PYF C3 C7 SING N N 6 PYF C4 C5 SING Y N 7 PYF C4 H4 SING N N 8 PYF C5 C6 DOUB Y N 9 PYF C5 H5 SING N N 10 PYF C6 H6 SING N N 11 PYF C7 O7 SING N N 12 PYF C7 H71 SING N N 13 PYF C7 H72 SING N N 14 PYF O7 HO7 SING N N 15 # # 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 PYF SMILES ACDLabs 10.04 OCc1cccnc1 PYF SMILES_CANONICAL CACTVS 3.341 OCc1cccnc1 PYF SMILES CACTVS 3.341 OCc1cccnc1 PYF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)CO" PYF SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cnc1)CO" PYF InChI InChI 1.03 "InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2" PYF InChIKey InChI 1.03 MVQVNTPHUGQQHK-UHFFFAOYSA-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 PYF "SYSTEMATIC NAME" ACDLabs 10.04 pyridin-3-ylmethanol PYF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridin-3-ylmethanol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PYF "Create component" 2003-09-29 RCSB PYF "Modify descriptor" 2011-06-04 RCSB PYF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PYF _pdbx_chem_comp_synonyms.name PYRIDIN-3-YLMETHANOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##