data_7VF # _chem_comp.id 7VF _chem_comp.name "4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2017-12-08 _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 251.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VF _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 5WYZ _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 7VF O1 O1 O 0 1 N N N 57.563 -26.829 30.943 4.913 1.410 -0.267 O1 7VF 1 7VF C8 C1 C 0 1 Y N N 58.438 -27.497 31.697 3.683 0.836 -0.257 C8 7VF 2 7VF C7 C2 C 0 1 Y N N 59.205 -28.551 31.064 3.441 -0.271 0.547 C7 7VF 3 7VF C11 C3 C 0 1 N N N 58.910 -28.878 29.620 4.544 -0.832 1.406 C11 7VF 4 7VF C6 C4 C 0 1 Y N N 60.131 -29.261 31.847 2.193 -0.856 0.559 C6 7VF 5 7VF C10 C5 C 0 1 Y N N 58.703 -27.145 33.037 2.668 1.360 -1.047 C10 7VF 6 7VF C9 C6 C 0 1 Y N N 59.658 -27.852 33.782 1.417 0.780 -1.039 C9 7VF 7 7VF C5 C7 C 0 1 Y N N 60.366 -28.904 33.195 1.172 -0.335 -0.237 C5 7VF 8 7VF C2 C8 C 0 1 Y N N 61.379 -29.636 34.016 -0.170 -0.961 -0.226 C2 7VF 9 7VF C3 C9 C 0 1 Y N N 62.668 -29.857 33.558 -0.323 -2.332 -0.389 C3 7VF 10 7VF C4 C10 C 0 1 Y N N 63.602 -30.607 34.335 -1.596 -2.888 -0.373 C4 7VF 11 7VF N N1 N 0 1 Y N N 63.313 -31.137 35.519 -2.670 -2.154 -0.208 N 7VF 12 7VF C C11 C 0 1 Y N N 61.042 -30.228 35.325 -1.339 -0.181 -0.043 C 7VF 13 7VF C12 C12 C 0 1 Y N N 59.769 -30.128 35.861 -1.267 1.207 0.133 C12 7VF 14 7VF C13 C13 C 0 1 Y N N 59.473 -30.664 37.095 -2.408 1.929 0.306 C13 7VF 15 7VF C15 C14 C 0 1 Y N N 60.469 -31.338 37.799 -3.657 1.301 0.311 C15 7VF 16 7VF O O2 O 0 1 N N N 60.081 -31.807 38.996 -4.781 2.043 0.486 O 7VF 17 7VF C14 C15 C 0 1 Y N N 61.759 -31.497 37.313 -3.761 -0.061 0.140 C14 7VF 18 7VF C1 C16 C 0 1 Y N N 62.088 -30.971 36.067 -2.599 -0.827 -0.046 C1 7VF 19 7VF H1 H1 H 0 1 N N N 57.128 -26.170 31.471 5.027 2.107 0.394 H1 7VF 20 7VF H2 H2 H 0 1 N N N 59.565 -28.283 28.967 4.527 -0.347 2.382 H2 7VF 21 7VF H3 H3 H 0 1 N N N 59.091 -29.948 29.442 4.397 -1.905 1.531 H3 7VF 22 7VF H4 H4 H 0 1 N N N 57.859 -28.642 29.398 5.506 -0.650 0.927 H4 7VF 23 7VF H5 H5 H 0 1 N N N 60.670 -30.090 31.414 2.006 -1.716 1.185 H5 7VF 24 7VF H6 H6 H 0 1 N N N 58.167 -26.325 33.492 2.858 2.223 -1.668 H6 7VF 25 7VF H7 H7 H 0 1 N N N 59.846 -27.583 34.811 0.628 1.188 -1.653 H7 7VF 26 7VF H8 H8 H 0 1 N N N 62.970 -29.457 32.601 0.543 -2.963 -0.527 H8 7VF 27 7VF H9 H9 H 0 1 N N N 64.597 -30.751 33.939 -1.704 -3.955 -0.501 H9 7VF 28 7VF H10 H10 H 0 1 N N N 58.996 -29.622 35.302 -0.308 1.704 0.132 H10 7VF 29 7VF H11 H11 H 0 1 N N N 58.482 -30.563 37.512 -2.348 2.999 0.442 H11 7VF 30 7VF H12 H12 H 0 1 N N N 60.809 -32.252 39.414 -5.167 2.372 -0.337 H12 7VF 31 7VF H13 H13 H 0 1 N N N 62.500 -32.024 37.896 -4.731 -0.536 0.145 H13 7VF 32 # 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 7VF C11 C7 SING N N 1 7VF O1 C8 SING N N 2 7VF C7 C8 SING Y N 3 7VF C7 C6 DOUB Y N 4 7VF C8 C10 DOUB Y N 5 7VF C6 C5 SING Y N 6 7VF C10 C9 SING Y N 7 7VF C5 C9 DOUB Y N 8 7VF C5 C2 SING N N 9 7VF C3 C2 DOUB Y N 10 7VF C3 C4 SING Y N 11 7VF C2 C SING Y N 12 7VF C4 N DOUB Y N 13 7VF C C12 DOUB Y N 14 7VF C C1 SING Y N 15 7VF N C1 SING Y N 16 7VF C12 C13 SING Y N 17 7VF C1 C14 DOUB Y N 18 7VF C13 C15 DOUB Y N 19 7VF C14 C15 SING Y N 20 7VF C15 O SING N N 21 7VF O1 H1 SING N N 22 7VF C11 H2 SING N N 23 7VF C11 H3 SING N N 24 7VF C11 H4 SING N N 25 7VF C6 H5 SING N N 26 7VF C10 H6 SING N N 27 7VF C9 H7 SING N N 28 7VF C3 H8 SING N N 29 7VF C4 H9 SING N N 30 7VF C12 H10 SING N N 31 7VF C13 H11 SING N N 32 7VF O H12 SING N N 33 7VF C14 H13 SING N N 34 # 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 7VF InChI InChI 1.03 "InChI=1S/C16H13NO2/c1-10-8-11(2-5-16(10)19)13-6-7-17-15-9-12(18)3-4-14(13)15/h2-9,18-19H,1H3" 7VF InChIKey InChI 1.03 QXFYDRYRLOHSBD-UHFFFAOYSA-N 7VF SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1O)c2ccnc3cc(O)ccc23" 7VF SMILES CACTVS 3.385 "Cc1cc(ccc1O)c2ccnc3cc(O)ccc23" 7VF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)c2ccnc3c2ccc(c3)O" 7VF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1O)c2ccnc3c2ccc(c3)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 7VF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-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 7VF "Create component" 2017-01-19 PDBJ 7VF "Initial release" 2017-12-13 RCSB #