data_CQJ # _chem_comp.id CQJ _chem_comp.name 4-methylpyridin-2-ol _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-28 _chem_comp.pdbx_modified_date 2018-09-28 _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 CQJ _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 6B4T _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 CQJ C4 C1 C 0 1 Y N N -1.391 27.715 55.041 -1.157 0.295 0.022 C4 CQJ 1 CQJ C5 C2 C 0 1 Y N N -1.758 26.552 54.510 0.047 0.988 0.016 C5 CQJ 2 CQJ C3 C3 C 0 1 Y N N -3.669 28.396 54.643 -0.059 -1.734 -0.007 C3 CQJ 3 CQJ C2 C4 C 0 1 Y N N -4.057 27.201 53.792 1.173 -1.111 -0.009 C2 CQJ 4 CQJ C1 C5 C 0 1 Y N N -3.150 26.313 54.077 1.234 0.276 0.000 C1 CQJ 5 CQJ O O1 O 0 1 N N N -0.131 28.049 55.408 -2.327 0.982 0.037 O CQJ 6 CQJ N N1 N 0 1 Y N N -2.452 28.704 54.936 -1.174 -1.027 0.008 N CQJ 7 CQJ C C6 C 0 1 N N N -3.173 24.946 53.387 2.561 0.989 -0.007 C CQJ 8 CQJ H6 H1 H 0 1 N N N -1.025 25.768 54.393 0.057 2.068 0.023 H6 CQJ 9 CQJ H4 H3 H 0 1 N N N -4.459 29.025 55.026 -0.112 -2.812 -0.018 H4 CQJ 10 CQJ H3 H5 H 0 1 N N N -4.890 27.109 53.110 2.080 -1.697 -0.021 H3 CQJ 11 CQJ H5 H8 H 0 1 N N N -0.085 28.984 55.570 -2.674 1.187 -0.842 H5 CQJ 12 CQJ H H9 H 0 1 N N N -2.830 25.054 52.347 2.871 1.168 -1.037 H CQJ 13 CQJ H1 H10 H 0 1 N N N -2.507 24.254 53.923 2.464 1.941 0.514 H1 CQJ 14 CQJ H2 H11 H 0 1 N N N -4.199 24.548 53.395 3.307 0.374 0.495 H2 CQJ 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 CQJ C C1 SING N N 1 CQJ C2 C1 SING Y N 2 CQJ C2 C3 DOUB Y N 3 CQJ C1 C5 DOUB Y N 4 CQJ C5 C4 SING Y N 5 CQJ C3 N SING Y N 6 CQJ N C4 DOUB Y N 7 CQJ C4 O SING N N 8 CQJ C5 H6 SING N N 9 CQJ C3 H4 SING N N 10 CQJ C2 H3 SING N N 11 CQJ O H5 SING N N 12 CQJ C H SING N N 13 CQJ C H1 SING N N 14 CQJ C H2 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 CQJ SMILES ACDLabs 12.01 "c1(O)cc(ccn1)C" CQJ InChI InChI 1.03 "InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)" CQJ InChIKey InChI 1.03 YBDRFJXGJQULGH-UHFFFAOYSA-N CQJ SMILES_CANONICAL CACTVS 3.385 "Cc1ccnc(O)c1" CQJ SMILES CACTVS 3.385 "Cc1ccnc(O)c1" CQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccnc(c1)O" CQJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccnc(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 CQJ "SYSTEMATIC NAME" ACDLabs 12.01 4-methylpyridin-2-ol CQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-methylpyridin-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 CQJ "Create component" 2017-09-28 RCSB CQJ "Initial release" 2018-10-03 RCSB #