data_BQF # _chem_comp.id BQF _chem_comp.name "4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-28 _chem_comp.pdbx_modified_date 2019-05-30 _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 349.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQF _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 6JIB _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 BQF C16 C1 C 0 1 N N N -66.582 31.875 -21.877 -5.549 -1.365 0.518 C16 BQF 1 BQF C18 C2 C 0 1 Y N N -61.789 28.247 -29.053 3.708 -0.035 0.266 C18 BQF 2 BQF C20 C3 C 0 1 Y N N -62.886 28.266 -31.198 5.909 0.103 1.207 C20 BQF 3 BQF C21 C4 C 0 1 Y N N -61.640 28.150 -31.841 6.056 -1.268 1.057 C21 BQF 4 BQF C22 C5 C 0 1 Y N N -60.457 28.055 -31.110 5.039 -2.031 0.521 C22 BQF 5 BQF C15 C6 C 0 1 Y N N -65.190 31.155 -23.860 -4.069 0.465 1.333 C15 BQF 6 BQF C13 C7 C 0 1 Y N N -62.875 30.397 -23.461 -2.272 1.290 -0.031 C13 BQF 7 BQF C12 C8 C 0 1 Y N N -63.017 30.604 -22.065 -2.609 0.381 -1.035 C12 BQF 8 BQF C11 C9 C 0 1 Y N N -64.250 31.081 -21.581 -3.667 -0.484 -0.854 C11 BQF 9 BQF C9 C10 C 0 1 N N N -61.628 29.860 -24.019 -1.136 2.220 -0.225 C9 BQF 10 BQF C3 C11 C 0 1 N N N -61.780 28.306 -27.589 2.452 0.604 -0.159 C3 BQF 11 BQF C4 C12 C 0 1 N N N -63.133 28.416 -26.877 2.305 2.087 0.032 C4 BQF 12 BQF C2 C13 C 0 1 N N N -60.592 28.214 -26.931 1.489 -0.178 -0.688 C2 BQF 13 BQF C1 C14 C 0 1 Y N N -65.316 31.391 -22.462 -4.407 -0.444 0.329 C1 BQF 14 BQF C6 C15 C 0 1 N N N -60.462 28.286 -25.454 0.175 0.376 -1.178 C6 BQF 15 BQF C5 C16 C 0 1 N N N -62.977 28.178 -25.375 1.201 2.645 -0.866 C5 BQF 16 BQF O4 O1 O 0 1 N N N -67.643 31.737 -22.520 -6.196 -1.326 1.545 O4 BQF 17 BQF O3 O2 O 0 1 N N N -66.534 32.319 -20.720 -5.875 -2.242 -0.451 O3 BQF 18 BQF C14 C17 C 0 1 Y N N -63.938 30.674 -24.336 -3.008 1.326 1.154 C14 BQF 19 BQF O2 O3 O 0 1 N N N -60.519 30.277 -23.632 -1.252 3.392 0.074 O2 BQF 20 BQF N1 N1 N 0 1 N N N -61.739 28.843 -24.912 0.027 1.766 -0.733 N1 BQF 21 BQF C7 C18 C 0 1 N N N -59.327 28.062 -27.636 1.705 -1.576 -0.798 C7 BQF 22 BQF O1 O4 O 0 1 N N N -58.275 27.986 -27.031 0.824 -2.274 -1.265 O1 BQF 23 BQF O5 O5 O 0 1 N N N -59.377 28.021 -29.011 2.848 -2.152 -0.404 O5 BQF 24 BQF C17 C19 C 0 1 Y N N -60.548 28.119 -29.715 3.856 -1.424 0.121 C17 BQF 25 BQF C19 C20 C 0 1 Y N N -62.990 28.333 -29.787 4.745 0.725 0.816 C19 BQF 26 BQF H1 H1 H 0 1 N N N -63.785 28.305 -31.795 6.713 0.686 1.632 H1 BQF 27 BQF H2 H2 H 0 1 N N N -61.599 28.134 -32.920 6.975 -1.745 1.368 H2 BQF 28 BQF H3 H3 H 0 1 N N N -59.503 27.936 -31.603 5.165 -3.098 0.409 H3 BQF 29 BQF H4 H4 H 0 1 N N N -66.014 31.334 -24.535 -4.642 0.496 2.248 H4 BQF 30 BQF H5 H5 H 0 1 N N N -62.199 30.401 -21.390 -2.042 0.356 -1.953 H5 BQF 31 BQF H6 H6 H 0 1 N N N -64.386 31.213 -20.518 -3.928 -1.187 -1.631 H6 BQF 32 BQF H7 H7 H 0 1 N N N -63.546 29.422 -27.042 2.057 2.292 1.073 H7 BQF 33 BQF H8 H8 H 0 1 N N N -63.821 27.664 -27.292 3.247 2.576 -0.214 H8 BQF 34 BQF H9 H9 H 0 1 N N N -60.288 27.280 -25.044 0.149 0.338 -2.267 H9 BQF 35 BQF H10 H10 H 0 1 N N N -59.622 28.943 -25.183 -0.643 -0.223 -0.776 H10 BQF 36 BQF H11 H11 H 0 1 N N N -63.843 28.598 -24.842 0.942 3.656 -0.549 H11 BQF 37 BQF H12 H12 H 0 1 N N N -62.913 27.098 -25.177 1.538 2.657 -1.902 H12 BQF 38 BQF H13 H13 H 0 1 N N N -67.412 32.527 -20.423 -6.629 -2.823 -0.281 H13 BQF 39 BQF H14 H14 H 0 1 N N N -63.802 30.518 -25.396 -2.747 2.029 1.931 H14 BQF 40 BQF H15 H15 H 0 1 N N N -63.945 28.445 -29.296 4.633 1.793 0.933 H15 BQF 41 # # 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 BQF C21 C20 DOUB Y N 1 BQF C21 C22 SING Y N 2 BQF C20 C19 SING Y N 3 BQF C22 C17 DOUB Y N 4 BQF C19 C18 DOUB Y N 5 BQF C17 C18 SING Y N 6 BQF C17 O5 SING N N 7 BQF C18 C3 SING N N 8 BQF O5 C7 SING N N 9 BQF C7 O1 DOUB N N 10 BQF C7 C2 SING N N 11 BQF C3 C2 DOUB N N 12 BQF C3 C4 SING N N 13 BQF C2 C6 SING N N 14 BQF C4 C5 SING N N 15 BQF C6 N1 SING N N 16 BQF C5 N1 SING N N 17 BQF N1 C9 SING N N 18 BQF C14 C15 DOUB Y N 19 BQF C14 C13 SING Y N 20 BQF C9 O2 DOUB N N 21 BQF C9 C13 SING N N 22 BQF C15 C1 SING Y N 23 BQF C13 C12 DOUB Y N 24 BQF O4 C16 DOUB N N 25 BQF C1 C16 SING N N 26 BQF C1 C11 DOUB Y N 27 BQF C12 C11 SING Y N 28 BQF C16 O3 SING N N 29 BQF C20 H1 SING N N 30 BQF C21 H2 SING N N 31 BQF C22 H3 SING N N 32 BQF C15 H4 SING N N 33 BQF C12 H5 SING N N 34 BQF C11 H6 SING N N 35 BQF C4 H7 SING N N 36 BQF C4 H8 SING N N 37 BQF C6 H9 SING N N 38 BQF C6 H10 SING N N 39 BQF C5 H11 SING N N 40 BQF C5 H12 SING N N 41 BQF O3 H13 SING N N 42 BQF C14 H14 SING N N 43 BQF C19 H15 SING N N 44 # # 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 BQF SMILES ACDLabs 12.01 "C(O)(c1ccc(cc1)C(=O)N4CC3=C(c2c(cccc2)OC3=O)CC4)=O" BQF InChI InChI 1.03 "InChI=1S/C20H15NO5/c22-18(12-5-7-13(8-6-12)19(23)24)21-10-9-14-15-3-1-2-4-17(15)26-20(25)16(14)11-21/h1-8H,9-11H2,(H,23,24)" BQF InChIKey InChI 1.03 OXUKTNZACAKVRG-UHFFFAOYSA-N BQF SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc4ccccc34" BQF SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C(=O)N2CCC3=C(C2)C(=O)Oc4ccccc34" BQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C3=C(CN(CC3)C(=O)c4ccc(cc4)C(=O)O)C(=O)O2" BQF SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C3=C(CN(CC3)C(=O)c4ccc(cc4)C(=O)O)C(=O)O2" # # 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 BQF "SYSTEMATIC NAME" ACDLabs 12.01 "4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid" BQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(5-oxidanylidene-2,4-dihydro-1~{H}-chromeno[3,4-c]pyridin-3-yl)carbonyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQF "Create component" 2019-02-28 PDBJ BQF "Initial release" 2019-06-05 RCSB ##