data_7JS # _chem_comp.id 7JS _chem_comp.name "6-(4-fluorophenyl)quinolin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2017-11-17 _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 239.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JS _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 5PA1 _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 7JS C4 C1 C 0 1 Y N N 1.999 12.396 14.959 -0.443 1.398 0.009 C4 7JS 1 7JS C5 C2 C 0 1 Y N N -0.337 13.859 14.484 -2.022 -0.898 -0.001 C5 7JS 2 7JS C6 C3 C 0 1 Y N N -0.375 12.647 15.204 -0.624 -1.014 -0.010 C6 7JS 3 7JS C7 C4 C 0 1 Y N N 0.740 10.627 16.172 1.633 0.011 0.005 C7 7JS 4 7JS C10 C5 C 0 1 Y N N 1.560 9.569 15.853 2.235 -1.246 -0.009 C10 7JS 5 7JS C13 C6 C 0 1 Y N N -0.159 9.287 17.964 3.801 1.044 0.013 C13 7JS 6 7JS C17 C7 C 0 1 Y N N -0.066 16.227 13.100 -4.726 -0.562 0.019 C17 7JS 7 7JS F15 F1 F 0 1 N N N 0.631 7.136 18.316 5.741 -0.315 -0.002 F15 7JS 8 7JS C12 C8 C 0 1 Y N N 0.659 8.262 17.582 4.394 -0.208 -0.000 C12 7JS 9 7JS C9 C9 C 0 1 Y N N -0.137 10.500 17.243 2.426 1.158 0.016 C9 7JS 10 7JS C14 C10 C 0 1 Y N N 1.549 8.369 16.543 3.611 -1.350 -0.011 C14 7JS 11 7JS C1 C11 C 0 1 Y N N 0.776 11.909 15.433 0.155 0.129 0.002 C1 7JS 12 7JS C2 C12 C 0 1 Y N N 2.081 13.578 14.260 -1.799 1.533 0.012 C2 7JS 13 7JS O11 O1 O 0 1 N N N 3.264 14.036 13.797 -2.359 2.770 0.019 O11 7JS 14 7JS C16 C13 C 0 1 Y N N -1.497 14.597 14.159 -2.849 -2.038 -0.012 C16 7JS 15 7JS C18 C14 C 0 1 Y N N -1.350 15.826 13.506 -4.202 -1.853 -0.002 C18 7JS 16 7JS N8 N1 N 0 1 Y N N 1.018 15.470 13.304 -3.953 0.497 0.010 N8 7JS 17 7JS C3 C15 C 0 1 Y N N 0.906 14.290 14.017 -2.622 0.386 0.007 C3 7JS 18 7JS H1 H1 H 0 1 N N N 2.900 11.831 15.146 0.180 2.280 0.018 H1 7JS 19 7JS H2 H2 H 0 1 N N N -1.319 12.287 15.584 -0.160 -1.989 -0.025 H2 7JS 20 7JS H3 H3 H 0 1 N N N 2.245 9.680 15.025 1.625 -2.137 -0.017 H3 7JS 21 7JS H4 H4 H 0 1 N N N -0.818 9.170 18.812 4.415 1.932 0.022 H4 7JS 22 7JS H5 H5 H 0 1 N N N 0.050 17.180 12.606 -5.798 -0.430 0.021 H5 7JS 23 7JS H6 H6 H 0 1 N N N -0.790 11.315 17.518 1.964 2.134 0.026 H6 7JS 24 7JS H7 H7 H 0 1 N N N 2.209 7.557 16.277 4.077 -2.324 -0.022 H7 7JS 25 7JS H8 H8 H 0 1 N N N 3.957 13.436 14.049 -2.523 3.133 -0.862 H8 7JS 26 7JS H9 H9 H 0 1 N N N -2.478 14.220 14.409 -2.426 -3.032 -0.028 H9 7JS 27 7JS H10 H10 H 0 1 N N N -2.208 16.455 13.318 -4.865 -2.705 0.006 H10 7JS 28 # 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 7JS C17 N8 DOUB Y N 1 7JS C17 C18 SING Y N 2 7JS N8 C3 SING Y N 3 7JS C18 C16 DOUB Y N 4 7JS O11 C2 SING N N 5 7JS C3 C2 DOUB Y N 6 7JS C3 C5 SING Y N 7 7JS C16 C5 SING Y N 8 7JS C2 C4 SING Y N 9 7JS C5 C6 DOUB Y N 10 7JS C4 C1 DOUB Y N 11 7JS C6 C1 SING Y N 12 7JS C1 C7 SING N N 13 7JS C10 C7 DOUB Y N 14 7JS C10 C14 SING Y N 15 7JS C7 C9 SING Y N 16 7JS C14 C12 DOUB Y N 17 7JS C9 C13 DOUB Y N 18 7JS C12 C13 SING Y N 19 7JS C12 F15 SING N N 20 7JS C4 H1 SING N N 21 7JS C6 H2 SING N N 22 7JS C10 H3 SING N N 23 7JS C13 H4 SING N N 24 7JS C17 H5 SING N N 25 7JS C9 H6 SING N N 26 7JS C14 H7 SING N N 27 7JS O11 H8 SING N N 28 7JS C16 H9 SING N N 29 7JS C18 H10 SING N N 30 # 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 7JS InChI InChI 1.03 "InChI=1S/C15H10FNO/c16-13-5-3-10(4-6-13)12-8-11-2-1-7-17-15(11)14(18)9-12/h1-9,18H" 7JS InChIKey InChI 1.03 FTIUFDNWKCYJNH-UHFFFAOYSA-N 7JS SMILES_CANONICAL CACTVS 3.385 "Oc1cc(cc2cccnc12)c3ccc(F)cc3" 7JS SMILES CACTVS 3.385 "Oc1cc(cc2cccnc12)c3ccc(F)cc3" 7JS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cc(cc(c2nc1)O)c3ccc(cc3)F" 7JS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cc(cc(c2nc1)O)c3ccc(cc3)F" # 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 7JS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(4-fluorophenyl)quinolin-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 7JS "Create component" 2016-11-02 RCSB 7JS "Initial release" 2017-11-22 RCSB #