data_71A # _chem_comp.id 71A _chem_comp.name pyridin-3-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 2016-08-09 _chem_comp.pdbx_modified_date 2017-02-10 _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 71A _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 5SWT _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 71A C5 C1 C 0 1 Y N N 58.274 46.431 74.990 1.172 1.179 -0.007 C5 71A 1 71A C4 C2 C 0 1 Y N N 58.305 45.485 76.020 1.812 -0.045 -0.011 C4 71A 2 71A C6 C3 C 0 1 Y N N 58.375 46.000 73.664 -0.213 1.218 0.010 C6 71A 3 71A C2 C4 C 0 1 Y N N 58.529 43.724 74.467 -0.194 -1.176 0.007 C2 71A 4 71A N3 N1 N 0 1 Y N N 58.430 44.171 75.735 1.123 -1.170 -0.004 N3 71A 5 71A O1 O1 O 0 1 N N N 58.608 44.165 72.130 -2.267 0.002 0.040 O1 71A 6 71A C1 C5 C 0 1 Y N N 58.504 44.630 73.404 -0.908 0.014 0.023 C1 71A 7 71A H1 H1 H 0 1 N N N 58.173 47.482 75.217 1.744 2.095 -0.013 H1 71A 8 71A H2 H2 H 0 1 N N N 58.229 45.807 77.048 2.892 -0.082 -0.020 H2 71A 9 71A H3 H3 H 0 1 N N N 58.354 46.713 72.853 -0.740 2.161 0.014 H3 71A 10 71A H4 H4 H 0 1 N N N 58.628 42.666 74.273 -0.724 -2.117 0.012 H4 71A 11 71A H5 H5 H 0 1 N N N 58.687 43.218 72.143 -2.672 -0.005 -0.838 H5 71A 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 71A O1 C1 SING N N 1 71A C1 C6 DOUB Y N 2 71A C1 C2 SING Y N 3 71A C6 C5 SING Y N 4 71A C2 N3 DOUB Y N 5 71A C5 C4 DOUB Y N 6 71A N3 C4 SING Y N 7 71A C5 H1 SING N N 8 71A C4 H2 SING N N 9 71A C6 H3 SING N N 10 71A C2 H4 SING N N 11 71A O1 H5 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 71A SMILES ACDLabs 12.01 "c1cncc(c1)O" 71A InChI InChI 1.03 InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 71A InChIKey InChI 1.03 GRFNBEZIAWKNCO-UHFFFAOYSA-N 71A SMILES_CANONICAL CACTVS 3.385 Oc1cccnc1 71A SMILES CACTVS 3.385 Oc1cccnc1 71A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cnc1)O" 71A SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cnc1)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 71A "SYSTEMATIC NAME" ACDLabs 12.01 pyridin-3-ol 71A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 pyridin-3-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 71A "Create component" 2016-08-09 RCSB 71A "Initial release" 2017-02-15 RCSB #