data_0P6 # _chem_comp.id 0P6 _chem_comp.name 2-aminoquinolin-8-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-05 _chem_comp.pdbx_modified_date 2012-09-07 _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 160.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0P6 _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 4EG8 _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 0P6 CAE CAE C 0 1 Y N N 45.157 13.654 -12.938 2.133 1.171 -0.007 CAE 0P6 1 0P6 CAG CAG C 0 1 Y N N 45.891 14.497 -13.765 0.957 1.858 -0.011 CAG 0P6 2 0P6 CAK CAK C 0 1 Y N N 45.238 15.547 -14.420 -0.247 1.124 -0.003 CAK 0P6 3 0P6 CAF CAF C 0 1 Y N N 45.958 16.411 -15.255 -1.493 1.771 -0.007 CAF 0P6 4 0P6 CAC CAC C 0 1 Y N N 45.315 17.456 -15.910 -2.639 1.036 0.000 CAC 0P6 5 0P6 CAD CAD C 0 1 Y N N 43.950 17.638 -15.720 -2.597 -0.356 0.013 CAD 0P6 6 0P6 CAJ CAJ C 0 1 Y N N 43.235 16.768 -14.897 -1.394 -1.024 0.018 CAJ 0P6 7 0P6 OAB OAB O 0 1 N N N 41.893 16.916 -14.702 -1.367 -2.383 0.030 OAB 0P6 8 0P6 CAL CAL C 0 1 Y N N 43.860 15.716 -14.239 -0.190 -0.290 0.009 CAL 0P6 9 0P6 NAH NAH N 0 1 Y N N 43.168 14.888 -13.431 0.994 -0.911 0.013 NAH 0P6 10 0P6 CAI CAI C 0 1 Y N N 43.785 13.873 -12.783 2.122 -0.232 0.005 CAI 0P6 11 0P6 NAA NAA N 0 1 N N N 43.096 13.059 -11.987 3.328 -0.919 0.003 NAA 0P6 12 0P6 H1 H1 H 0 1 N N N 45.642 12.839 -12.421 3.072 1.704 -0.018 H1 0P6 13 0P6 H2 H2 H 0 1 N N N 46.951 14.343 -13.900 0.947 2.938 -0.021 H2 0P6 14 0P6 H3 H3 H 0 1 N N N 47.019 16.265 -15.391 -1.542 2.849 -0.017 H3 0P6 15 0P6 H4 H4 H 0 1 N N N 45.870 18.118 -16.558 -3.595 1.539 -0.003 H4 0P6 16 0P6 H5 H5 H 0 1 N N N 43.442 18.455 -16.211 -3.519 -0.918 0.019 H5 0P6 17 0P6 H6 H6 H 0 1 N N N 41.581 16.237 -14.116 -1.359 -2.784 -0.850 H6 0P6 18 0P6 H7 H7 H 0 1 N N N 42.135 13.335 -11.978 4.165 -0.429 -0.007 H7 0P6 19 0P6 H8 H8 H 0 1 N N N 43.170 12.121 -12.325 3.333 -1.889 0.012 H8 0P6 20 # 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 0P6 CAC CAD DOUB Y N 1 0P6 CAC CAF SING Y N 2 0P6 CAD CAJ SING Y N 3 0P6 CAF CAK DOUB Y N 4 0P6 CAJ OAB SING N N 5 0P6 CAJ CAL DOUB Y N 6 0P6 CAK CAL SING Y N 7 0P6 CAK CAG SING Y N 8 0P6 CAL NAH SING Y N 9 0P6 CAG CAE DOUB Y N 10 0P6 NAH CAI DOUB Y N 11 0P6 CAE CAI SING Y N 12 0P6 CAI NAA SING N N 13 0P6 CAE H1 SING N N 14 0P6 CAG H2 SING N N 15 0P6 CAF H3 SING N N 16 0P6 CAC H4 SING N N 17 0P6 CAD H5 SING N N 18 0P6 OAB H6 SING N N 19 0P6 NAA H7 SING N N 20 0P6 NAA H8 SING N N 21 # 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 0P6 SMILES ACDLabs 12.01 "Oc1cccc2ccc(nc12)N" 0P6 InChI InChI 1.03 "InChI=1S/C9H8N2O/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H,(H2,10,11)" 0P6 InChIKey InChI 1.03 UFVLIVCXTIGACT-UHFFFAOYSA-N 0P6 SMILES_CANONICAL CACTVS 3.370 "Nc1ccc2cccc(O)c2n1" 0P6 SMILES CACTVS 3.370 "Nc1ccc2cccc(O)c2n1" 0P6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2ccc(nc2c(c1)O)N" 0P6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2ccc(nc2c(c1)O)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 0P6 "SYSTEMATIC NAME" ACDLabs 12.01 2-aminoquinolin-8-ol 0P6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-azanylquinolin-8-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 0P6 "Create component" 2012-04-05 RCSB 0P6 "Initial release" 2012-09-07 RCSB #