data_A7W # _chem_comp.id A7W _chem_comp.name 8-AMINO-3-QUINOLINOL _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 2016-05-04 _chem_comp.pdbx_modified_date 2016-07-29 _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 A7W _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 5G45 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A7W C1 C1 C 0 1 Y N N -29.372 6.830 -17.662 2.178 -1.710 0.004 C1 A7W 1 A7W C2 C2 C 0 1 Y N N -29.264 6.707 -16.292 0.838 -1.955 -0.003 C2 A7W 2 A7W C3 C3 C 0 1 Y N N -29.381 5.707 -18.469 2.668 -0.408 0.008 C3 A7W 3 A7W C4 C4 C 0 1 Y N N -29.049 5.321 -14.359 -1.460 -1.104 -0.014 C4 A7W 4 A7W C5 C5 C 0 1 Y N N -29.012 2.945 -14.699 -1.740 1.274 -0.015 C5 A7W 5 A7W C6 C6 C 0 1 Y N N -29.147 5.447 -15.736 -0.070 -0.883 -0.006 C6 A7W 6 A7W C7 C7 C 0 1 Y N N -29.157 4.299 -16.534 0.414 0.448 -0.003 C7 A7W 7 A7W C8 C8 C 0 1 Y N N -29.276 4.446 -17.908 1.809 0.670 0.005 C8 A7W 8 A7W C9 C9 C 0 1 Y N N -28.984 4.034 -13.855 -2.287 -0.013 -0.018 C9 A7W 9 A7W N10 N10 N 0 1 Y N N -29.106 3.055 -16.025 -0.445 1.471 -0.007 N10 A7W 10 A7W N11 N11 N 0 1 N N N -29.322 3.301 -18.727 2.313 1.970 0.009 N11 A7W 11 A7W O12 O12 O 0 1 N N N -28.886 3.791 -12.516 -3.636 -0.180 -0.025 O12 A7W 12 A7W H1 H1 H 0 1 N N N -29.450 7.811 -18.108 2.870 -2.539 0.012 H1 A7W 13 A7W H2 H2 H 0 1 N N N -29.271 7.584 -15.662 0.474 -2.972 -0.005 H2 A7W 14 A7W H3 H3 H 0 1 N N N -29.470 5.814 -19.540 3.734 -0.239 0.013 H3 A7W 15 A7W H4 H4 H 0 1 N N N -29.025 6.185 -13.711 -1.862 -2.106 -0.017 H4 A7W 16 A7W H5 H5 H 0 1 N N N -28.955 1.957 -14.267 -2.402 2.128 -0.018 H5 A7W 17 A7W H111 H111 H 0 0 N N N -29.232 2.482 -18.161 3.271 2.118 0.014 H111 A7W 18 A7W H112 H112 H 0 0 N N N -30.195 3.275 -19.215 1.705 2.726 0.007 H112 A7W 19 A7W H12 H12 H 0 1 N N N -28.854 2.854 -12.365 -4.031 -0.229 0.856 H12 A7W 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 A7W C1 C2 SING Y N 1 A7W C1 C3 DOUB Y N 2 A7W C2 C6 DOUB Y N 3 A7W C3 C8 SING Y N 4 A7W C4 C6 SING Y N 5 A7W C4 C9 DOUB Y N 6 A7W C5 C9 SING Y N 7 A7W C5 N10 DOUB Y N 8 A7W C6 C7 SING Y N 9 A7W C7 C8 DOUB Y N 10 A7W C7 N10 SING Y N 11 A7W C8 N11 SING N N 12 A7W C9 O12 SING N N 13 A7W C1 H1 SING N N 14 A7W C2 H2 SING N N 15 A7W C3 H3 SING N N 16 A7W C4 H4 SING N N 17 A7W C5 H5 SING N N 18 A7W N11 H111 SING N N 19 A7W N11 H112 SING N N 20 A7W O12 H12 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 A7W InChI InChI 1.03 "InChI=1S/C9H8N2O/c10-8-3-1-2-6-4-7(12)5-11-9(6)8/h1-5,12H,10H2" A7W InChIKey InChI 1.03 GLVURCUKRZAGQN-UHFFFAOYSA-N A7W SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2cc(O)cnc12" A7W SMILES CACTVS 3.385 "Nc1cccc2cc(O)cnc12" A7W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2cc(cnc2c(c1)N)O" A7W SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2cc(cnc2c(c1)N)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 A7W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 8-azanylquinolin-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 A7W "Create component" 2016-05-04 EBI A7W "Initial release" 2016-08-03 RCSB #