data_7L4 # _chem_comp.id 7L4 _chem_comp.name 2-PHENYLQUINOLIN-4-OL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 221.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L4 _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 2XYA _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 7L4 C1 C1 C 0 1 Y N N 6.867 33.010 22.127 -4.809 -0.374 0.004 C1 7L4 1 7L4 C2 C2 C 0 1 Y N N 6.407 31.881 22.788 -3.987 -1.486 0.009 C2 7L4 2 7L4 C3 C3 C 0 1 Y N N 6.898 30.614 22.466 -2.615 -1.334 0.006 C3 7L4 3 7L4 C4 C4 C 0 1 Y N N 7.870 30.479 21.478 -2.059 -0.056 -0.002 C4 7L4 4 7L4 C5 C5 C 0 1 Y N N 8.336 31.602 20.803 -2.892 1.061 -0.008 C5 7L4 5 7L4 C6 C6 C 0 1 Y N N 7.839 32.855 21.135 -4.262 0.897 -0.005 C6 7L4 6 7L4 C7 C7 C 0 1 Y N N 8.406 29.149 21.131 -0.586 0.114 -0.005 C7 7L4 7 7L4 C8 C8 C 0 1 Y N N 7.502 28.086 20.913 -0.047 1.407 -0.014 C8 7L4 8 7L4 C9 C9 C 0 1 Y N N 8.005 26.857 20.572 1.312 1.577 -0.016 C9 7L4 9 7L4 C10 C10 C 0 1 Y N N 9.407 26.695 20.445 2.131 0.423 -0.009 C10 7L4 10 7L4 C11 C11 C 0 1 Y N N 9.959 25.458 20.116 3.529 0.523 -0.010 C11 7L4 11 7L4 C12 C12 C 0 1 Y N N 11.320 25.310 20.000 4.286 -0.610 -0.003 C12 7L4 12 7L4 C13 C13 C 0 1 Y N N 12.160 26.394 20.243 3.688 -1.868 0.005 C13 7L4 13 7L4 C14 C14 C 0 1 Y N N 11.639 27.622 20.552 2.333 -2.001 0.006 C14 7L4 14 7L4 C15 C15 C 0 1 Y N N 10.260 27.803 20.670 1.519 -0.854 -0.001 C15 7L4 15 7L4 N16 N16 N 0 1 Y N N 9.729 28.995 21.001 0.187 -0.957 0.006 N16 7L4 16 7L4 O17 O17 O 0 1 N N N 7.175 25.798 20.382 1.859 2.819 -0.025 O17 7L4 17 7L4 H1 H1 H 0 1 N N N 6.482 33.988 22.374 -5.882 -0.498 0.002 H1 7L4 18 7L4 H2 H2 H 0 1 N N N 5.660 31.983 23.561 -4.419 -2.476 0.016 H2 7L4 19 7L4 H6 H6 H 0 1 N N N 8.211 33.727 20.617 -4.909 1.762 -0.009 H6 7L4 20 7L4 H3 H3 H 0 1 N N N 6.525 29.741 22.982 -1.975 -2.203 0.011 H3 7L4 21 7L4 H5 H5 H 0 1 N N N 9.079 31.500 20.026 -2.467 2.054 -0.014 H5 7L4 22 7L4 H8 H8 H 0 1 N N N 6.437 28.238 21.013 -0.701 2.266 -0.019 H8 7L4 23 7L4 H17 H17 H 0 1 N N N 6.981 25.709 19.456 2.018 3.184 0.856 H17 7L4 24 7L4 H11 H11 H 0 1 N N N 9.312 24.609 19.951 4.004 1.493 -0.017 H11 7L4 25 7L4 H12 H12 H 0 1 N N N 11.738 24.354 19.721 5.363 -0.532 -0.004 H12 7L4 26 7L4 H13 H13 H 0 1 N N N 13.231 26.265 20.187 4.309 -2.752 0.009 H13 7L4 27 7L4 H14 H14 H 0 1 N N N 12.303 28.460 20.706 1.885 -2.984 0.012 H14 7L4 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 7L4 C1 C2 SING Y N 1 7L4 C1 C6 DOUB Y N 2 7L4 C2 C3 DOUB Y N 3 7L4 C3 C4 SING Y N 4 7L4 C4 C5 DOUB Y N 5 7L4 C4 C7 SING Y N 6 7L4 C5 C6 SING Y N 7 7L4 C7 C8 SING Y N 8 7L4 C7 N16 DOUB Y N 9 7L4 C8 C9 DOUB Y N 10 7L4 C9 C10 SING Y N 11 7L4 C9 O17 SING N N 12 7L4 C10 C11 SING Y N 13 7L4 C10 C15 DOUB Y N 14 7L4 C11 C12 DOUB Y N 15 7L4 C12 C13 SING Y N 16 7L4 C13 C14 DOUB Y N 17 7L4 C14 C15 SING Y N 18 7L4 C15 N16 SING Y N 19 7L4 C1 H1 SING N N 20 7L4 C2 H2 SING N N 21 7L4 C6 H6 SING N N 22 7L4 C3 H3 SING N N 23 7L4 C5 H5 SING N N 24 7L4 C8 H8 SING N N 25 7L4 O17 H17 SING N N 26 7L4 C11 H11 SING N N 27 7L4 C12 H12 SING N N 28 7L4 C13 H13 SING N N 29 7L4 C14 H14 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 7L4 SMILES_CANONICAL CACTVS 3.352 "Oc1cc(nc2ccccc12)c3ccccc3" 7L4 SMILES CACTVS 3.352 "Oc1cc(nc2ccccc12)c3ccccc3" 7L4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2cc(c3ccccc3n2)O" 7L4 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2cc(c3ccccc3n2)O" 7L4 InChI InChI 1.03 "InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)" 7L4 InChIKey InChI 1.03 JGABMVVOXLQCKZ-UHFFFAOYSA-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 7L4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-phenylquinolin-4-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 7L4 "Create component" 2010-11-16 EBI 7L4 "Modify aromatic_flag" 2011-06-04 RCSB 7L4 "Modify descriptor" 2011-06-04 RCSB #