data_AJ2 # _chem_comp.id AJ2 _chem_comp.name 4-methylquinolin-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-29 _chem_comp.pdbx_modified_date 2013-07-05 _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 159.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ2 _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 3W51 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AJ2 O O O 0 1 N N N -9.035 39.327 -13.827 -3.195 1.128 -0.024 O AJ2 1 AJ2 C4 C4 C 0 1 Y N N -9.679 40.131 -14.682 -1.954 0.580 -0.020 C4 AJ2 2 AJ2 N N N 0 1 Y N N -9.350 40.103 -16.006 -0.904 1.372 -0.017 N AJ2 3 AJ2 C5 C5 C 0 1 Y N N -9.996 40.906 -16.922 0.339 0.876 -0.007 C5 AJ2 4 AJ2 C6 C6 C 0 1 Y N N -10.998 41.788 -16.458 0.540 -0.526 -0.001 C6 AJ2 5 AJ2 C2 C2 C 0 1 Y N N -11.345 41.829 -15.073 -0.582 -1.379 -0.004 C2 AJ2 6 AJ2 C1 C1 C 0 1 N N N -12.441 42.760 -14.510 -0.415 -2.877 0.003 C1 AJ2 7 AJ2 C3 C3 C 0 1 Y N N -10.686 40.995 -14.160 -1.823 -0.814 -0.014 C3 AJ2 8 AJ2 C7 C7 C 0 1 Y N N -11.626 42.623 -17.420 1.846 -1.039 0.009 C7 AJ2 9 AJ2 C8 C8 C 0 1 Y N N -11.283 42.568 -18.787 2.906 -0.184 0.011 C8 AJ2 10 AJ2 C9 C9 C 0 1 Y N N -10.303 41.697 -19.237 2.711 1.195 0.005 C9 AJ2 11 AJ2 C10 C10 C 0 1 Y N N -9.639 40.886 -18.282 1.457 1.727 -0.004 C10 AJ2 12 AJ2 H2 H2 H 0 1 N N N -13.411 42.242 -14.535 -0.381 -3.234 1.032 H2 AJ2 13 AJ2 H3 H3 H 0 1 N N N -12.196 43.029 -13.472 -1.256 -3.339 -0.514 H3 AJ2 14 AJ2 H4 H4 H 0 1 N N N -12.497 43.673 -15.122 0.513 -3.141 -0.505 H4 AJ2 15 AJ2 H5 H5 H 0 1 N N N -10.930 41.006 -13.108 -2.703 -1.440 -0.013 H5 AJ2 16 AJ2 H6 H6 H 0 1 N N N -12.386 43.318 -17.096 2.009 -2.107 0.014 H6 AJ2 17 AJ2 H7 H7 H 0 1 N N N -11.790 43.212 -19.491 3.910 -0.580 0.018 H7 AJ2 18 AJ2 H8 H8 H 0 1 N N N -10.052 41.638 -20.286 3.567 1.853 0.008 H8 AJ2 19 AJ2 H9 H9 H 0 1 N N N -8.839 40.237 -18.607 1.323 2.798 -0.008 H9 AJ2 20 AJ2 H1 H1 H 0 1 N N N -8.391 38.812 -14.299 -3.556 1.290 0.858 H1 AJ2 21 # 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 AJ2 C9 C8 DOUB Y N 1 AJ2 C9 C10 SING Y N 2 AJ2 C8 C7 SING Y N 3 AJ2 C10 C5 DOUB Y N 4 AJ2 C7 C6 DOUB Y N 5 AJ2 C5 C6 SING Y N 6 AJ2 C5 N SING Y N 7 AJ2 C6 C2 SING Y N 8 AJ2 N C4 DOUB Y N 9 AJ2 C2 C1 SING N N 10 AJ2 C2 C3 DOUB Y N 11 AJ2 C4 C3 SING Y N 12 AJ2 C4 O SING N N 13 AJ2 C1 H2 SING N N 14 AJ2 C1 H3 SING N N 15 AJ2 C1 H4 SING N N 16 AJ2 C3 H5 SING N N 17 AJ2 C7 H6 SING N N 18 AJ2 C8 H7 SING N N 19 AJ2 C9 H8 SING N N 20 AJ2 C10 H9 SING N N 21 AJ2 O H1 SING N N 22 # 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 AJ2 SMILES ACDLabs 12.01 "Oc1nc2ccccc2c(c1)C" AJ2 InChI InChI 1.03 "InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)" AJ2 InChIKey InChI 1.03 APLVPBUBDFWWAD-UHFFFAOYSA-N AJ2 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(O)nc2ccccc12" AJ2 SMILES CACTVS 3.370 "Cc1cc(O)nc2ccccc12" AJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc2c1cccc2)O" AJ2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc2c1cccc2)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 AJ2 "SYSTEMATIC NAME" ACDLabs 12.01 4-methylquinolin-2-ol AJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methylquinolin-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 AJ2 "Create component" 2013-01-29 PDBJ AJ2 "Initial release" 2013-07-10 RCSB #