data_1ZQ # _chem_comp.id 1ZQ _chem_comp.name "5,6-bis(4-fluorophenyl)pyridine-2,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 F2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-12 _chem_comp.pdbx_modified_date 2013-09-13 _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 299.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ZQ _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 4LN7 _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 1ZQ O01 O01 O 0 1 N N N 9.357 20.057 -8.303 -4.694 1.278 0.071 O01 1ZQ 1 1ZQ C02 C02 C 0 1 Y N N 9.916 20.867 -9.244 -3.521 0.597 0.035 C02 1ZQ 2 1ZQ C03 C03 C 0 1 Y N N 10.309 22.121 -8.816 -3.537 -0.797 -0.039 C03 1ZQ 3 1ZQ O04 O04 O 0 1 N N N 10.101 22.433 -7.489 -4.719 -1.469 -0.074 O04 1ZQ 4 1ZQ C05 C05 C 0 1 Y N N 10.913 22.990 -9.716 -2.336 -1.490 -0.076 C05 1ZQ 5 1ZQ C06 C06 C 0 1 Y N N 11.097 22.548 -11.016 -1.146 -0.759 -0.038 C06 1ZQ 6 1ZQ C07 C07 C 0 1 Y N N 11.756 23.507 -11.940 0.163 -1.453 -0.076 C07 1ZQ 7 1ZQ C08 C08 C 0 1 Y N N 13.043 23.233 -12.395 0.419 -2.513 0.793 C08 1ZQ 8 1ZQ C09 C09 C 0 1 Y N N 13.669 24.145 -13.243 1.639 -3.155 0.754 C09 1ZQ 9 1ZQ C10 C10 C 0 1 Y N N 13.018 25.313 -13.612 2.610 -2.749 -0.147 C10 1ZQ 10 1ZQ F11 F11 F 0 1 N N N 13.628 26.176 -14.429 3.803 -3.381 -0.182 F11 1ZQ 11 1ZQ C12 C12 C 0 1 Y N N 11.737 25.578 -13.134 2.361 -1.696 -1.013 C12 1ZQ 12 1ZQ C13 C13 C 0 1 Y N N 11.100 24.681 -12.277 1.142 -1.051 -0.984 C13 1ZQ 13 1ZQ C14 C14 C 0 1 Y N N 10.679 21.265 -11.388 -1.209 0.640 0.036 C14 1ZQ 14 1ZQ C15 C15 C 0 1 Y N N 10.859 20.686 -12.751 0.044 1.431 0.076 C15 1ZQ 15 1ZQ C16 C16 C 0 1 Y N N 11.443 19.422 -12.860 0.106 2.674 -0.551 C16 1ZQ 16 1ZQ C17 C17 C 0 1 Y N N 11.648 18.815 -14.104 1.275 3.407 -0.511 C17 1ZQ 17 1ZQ C18 C18 C 0 1 Y N N 11.259 19.496 -15.245 2.385 2.908 0.152 C18 1ZQ 18 1ZQ F19 F19 F 0 1 N N N 11.427 18.952 -16.462 3.529 3.627 0.184 F19 1ZQ 19 1ZQ C20 C20 C 0 1 Y N N 10.674 20.751 -15.132 2.327 1.673 0.777 C20 1ZQ 20 1ZQ C21 C21 C 0 1 Y N N 10.469 21.363 -13.907 1.162 0.936 0.747 C21 1ZQ 21 1ZQ N22 N22 N 0 1 Y N N 10.118 20.463 -10.477 -2.381 1.262 0.064 N22 1ZQ 22 1ZQ H1 H1 H 0 1 N N N 9.676 21.703 -7.054 -5.061 -1.617 -0.966 H1 1ZQ 23 1ZQ H2 H2 H 0 1 N N N 11.229 23.977 -9.412 -2.322 -2.568 -0.132 H2 1ZQ 24 1ZQ H4 H4 H 0 1 N N N 13.549 22.327 -12.095 -0.337 -2.830 1.496 H4 1ZQ 25 1ZQ H5 H5 H 0 1 N N N 14.663 23.942 -13.614 1.837 -3.977 1.427 H5 1ZQ 26 1ZQ H6 H6 H 0 1 N N N 11.233 26.486 -13.430 3.121 -1.383 -1.713 H6 1ZQ 27 1ZQ H7 H7 H 0 1 N N N 10.117 24.896 -11.884 0.948 -0.230 -1.660 H7 1ZQ 28 1ZQ H8 H8 H 0 1 N N N 11.743 18.901 -11.963 -0.758 3.064 -1.068 H8 1ZQ 29 1ZQ H9 H9 H 0 1 N N N 12.100 17.836 -14.173 1.324 4.370 -0.997 H9 1ZQ 30 1ZQ H10 H10 H 0 1 N N N 10.369 21.267 -16.030 3.195 1.288 1.292 H10 1ZQ 31 1ZQ H11 H11 H 0 1 N N N 10.017 22.342 -13.848 1.118 -0.027 1.235 H11 1ZQ 32 1ZQ H12 H12 H 0 1 N N N 9.160 19.212 -8.689 -5.034 1.429 0.964 H12 1ZQ 33 # 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 1ZQ F19 C18 SING N N 1 1ZQ C18 C20 DOUB Y N 2 1ZQ C18 C17 SING Y N 3 1ZQ C20 C21 SING Y N 4 1ZQ F11 C10 SING N N 5 1ZQ C17 C16 DOUB Y N 6 1ZQ C21 C15 DOUB Y N 7 1ZQ C10 C09 DOUB Y N 8 1ZQ C10 C12 SING Y N 9 1ZQ C09 C08 SING Y N 10 1ZQ C12 C13 DOUB Y N 11 1ZQ C16 C15 SING Y N 12 1ZQ C15 C14 SING N N 13 1ZQ C08 C07 DOUB Y N 14 1ZQ C13 C07 SING Y N 15 1ZQ C07 C06 SING N N 16 1ZQ C14 C06 SING Y N 17 1ZQ C14 N22 DOUB Y N 18 1ZQ C06 C05 DOUB Y N 19 1ZQ N22 C02 SING Y N 20 1ZQ C05 C03 SING Y N 21 1ZQ C02 C03 DOUB Y N 22 1ZQ C02 O01 SING N N 23 1ZQ C03 O04 SING N N 24 1ZQ O04 H1 SING N N 25 1ZQ C05 H2 SING N N 26 1ZQ C08 H4 SING N N 27 1ZQ C09 H5 SING N N 28 1ZQ C12 H6 SING N N 29 1ZQ C13 H7 SING N N 30 1ZQ C16 H8 SING N N 31 1ZQ C17 H9 SING N N 32 1ZQ C20 H10 SING N N 33 1ZQ C21 H11 SING N N 34 1ZQ O01 H12 SING N N 35 # 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 1ZQ SMILES ACDLabs 12.01 "Fc3ccc(c2nc(O)c(O)cc2c1ccc(F)cc1)cc3" 1ZQ InChI InChI 1.03 "InChI=1S/C17H11F2NO2/c18-12-5-1-10(2-6-12)14-9-15(21)17(22)20-16(14)11-3-7-13(19)8-4-11/h1-9,21H,(H,20,22)" 1ZQ InChIKey InChI 1.03 CIZBXDSIEHHRKM-UHFFFAOYSA-N 1ZQ SMILES_CANONICAL CACTVS 3.385 "Oc1cc(c2ccc(F)cc2)c(nc1O)c3ccc(F)cc3" 1ZQ SMILES CACTVS 3.385 "Oc1cc(c2ccc(F)cc2)c(nc1O)c3ccc(F)cc3" 1ZQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)F" 1ZQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)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 1ZQ "SYSTEMATIC NAME" ACDLabs 12.01 "5,6-bis(4-fluorophenyl)pyridine-2,3-diol" 1ZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5,6-bis(4-fluorophenyl)pyridine-2,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1ZQ "Create component" 2013-08-12 RCSB 1ZQ "Initial release" 2013-09-18 RCSB #