data_T5Y # _chem_comp.id T5Y _chem_comp.name pyridin-2-ol _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 95.099 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T5Y _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 5RF4 _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 T5Y C4 C1 C 0 1 Y N N 14.079 -26.592 4.077 1.087 1.194 -0.003 C4 T5Y 1 T5Y N N1 N 0 1 Y N N 12.972 -27.324 3.804 -0.231 1.149 0.013 N T5Y 2 T5Y C C2 C 0 1 Y N N 11.861 -26.619 3.406 -0.887 0.001 0.021 C T5Y 3 T5Y O O1 O 0 1 N N N 10.751 -27.325 3.090 -2.244 0.001 0.037 O T5Y 4 T5Y C1 C3 C 0 1 Y N N 11.807 -25.212 3.277 -0.200 -1.207 0.013 C1 T5Y 5 T5Y C2 C4 C 0 1 Y N N 12.970 -24.509 3.575 1.184 -1.193 -0.004 C2 T5Y 6 T5Y C3 C5 C 0 1 Y N N 14.127 -25.197 3.978 1.834 0.033 -0.018 C3 T5Y 7 T5Y H4 H1 H 0 1 N N N 14.972 -27.113 4.388 1.588 2.151 -0.009 H4 T5Y 8 T5Y H H2 H 0 1 N N N 10.924 -28.253 3.199 -2.647 0.001 -0.842 H T5Y 9 T5Y H1 H3 H 0 1 N N N 10.906 -24.707 2.962 -0.738 -2.143 0.019 H1 T5Y 10 T5Y H2 H4 H 0 1 N N N 12.984 -23.432 3.496 1.745 -2.116 -0.011 H2 T5Y 11 T5Y H3 H5 H 0 1 N N N 15.035 -24.660 4.207 2.913 0.079 -0.031 H3 T5Y 12 # # 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 T5Y C O SING N N 1 T5Y C C1 SING Y N 2 T5Y C1 C2 DOUB Y N 3 T5Y C2 C3 SING Y N 4 T5Y C3 C4 DOUB Y N 5 T5Y C4 N SING Y N 6 T5Y N C DOUB Y N 7 T5Y C4 H4 SING N N 8 T5Y O H SING N N 9 T5Y C1 H1 SING N N 10 T5Y C2 H2 SING N N 11 T5Y C3 H3 SING N N 12 # # 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 T5Y SMILES ACDLabs 12.01 "c1nc(O)ccc1" T5Y InChI InChI 1.03 "InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)" T5Y InChIKey InChI 1.03 UBQKCCHYAOITMY-UHFFFAOYSA-N T5Y SMILES_CANONICAL CACTVS 3.385 Oc1ccccn1 T5Y SMILES CACTVS 3.385 Oc1ccccn1 T5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)O" T5Y SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)O" # # 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 T5Y "SYSTEMATIC NAME" ACDLabs 12.01 pyridin-2-ol T5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 pyridin-2-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T5Y "Create component" 2020-03-16 RCSB T5Y "Initial release" 2020-03-25 RCSB ##