data_6BK # _chem_comp.id 6BK _chem_comp.name "2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-02 _chem_comp.pdbx_modified_date 2016-06-24 _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 270.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BK _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 5IID _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 6BK OAI O1 O 0 1 N N N 13.650 43.213 32.534 4.430 -2.043 0.023 OAI 6BK 1 6BK CAG C1 C 0 1 Y N N 13.402 42.572 31.352 3.732 -0.876 0.019 CAG 6BK 2 6BK CAH C2 C 0 1 Y N N 12.707 41.339 31.310 2.350 -0.897 0.016 CAH 6BK 3 6BK CAF C3 C 0 1 Y N N 13.856 43.191 30.173 4.410 0.342 0.023 CAF 6BK 4 6BK OAJ O2 O 0 1 N N N 14.509 44.385 30.239 5.769 0.360 0.030 OAJ 6BK 5 6BK CAE C4 C 0 1 Y N N 13.612 42.600 28.934 3.702 1.535 0.018 CAE 6BK 6 6BK CAD C5 C 0 1 Y N N 12.939 41.370 28.898 2.324 1.522 0.010 CAD 6BK 7 6BK CAC C6 C 0 1 Y N N 12.493 40.703 30.067 1.637 0.305 0.012 CAC 6BK 8 6BK CAB C7 C 0 1 N N N 11.795 39.470 29.917 0.162 0.289 0.003 CAB 6BK 9 6BK OAK O3 O 0 1 N N N 11.851 38.840 28.691 -0.471 -0.896 0.011 OAK 6BK 10 6BK CAA C8 C 0 1 N N N 11.016 38.923 30.951 -0.506 1.474 -0.006 CAA 6BK 11 6BK CAR C9 C 0 1 N N N 10.268 37.745 30.812 -1.920 1.478 -0.014 CAR 6BK 12 6BK OAS O4 O 0 1 N N N 9.555 37.299 31.748 -2.552 2.522 -0.023 OAS 6BK 13 6BK CAQ C10 C 0 1 Y N N 10.292 37.134 29.549 -2.601 0.170 -0.012 CAQ 6BK 14 6BK CAL C11 C 0 1 Y N N 11.072 37.693 28.514 -1.817 -0.994 0.004 CAL 6BK 15 6BK CAM C12 C 0 1 Y N N 11.054 37.084 27.248 -2.440 -2.235 0.012 CAM 6BK 16 6BK CAN C13 C 0 1 Y N N 10.327 35.914 27.045 -3.817 -2.317 0.004 CAN 6BK 17 6BK CAO C14 C 0 1 Y N N 9.559 35.365 28.068 -4.595 -1.172 -0.011 CAO 6BK 18 6BK CAP C15 C 0 1 Y N N 9.528 35.983 29.314 -3.997 0.077 -0.019 CAP 6BK 19 6BK OAT O5 O 0 1 N N N 8.776 35.440 30.317 -4.758 1.200 -0.034 OAT 6BK 20 6BK H1 H1 H 0 1 N N N 13.298 42.701 33.252 4.633 -2.383 -0.859 H1 6BK 21 6BK H2 H2 H 0 1 N N N 12.343 40.888 32.222 1.823 -1.839 0.017 H2 6BK 22 6BK H3 H3 H 0 1 N N N 14.595 44.650 31.147 6.167 0.366 -0.851 H3 6BK 23 6BK H4 H4 H 0 1 N N N 13.934 43.079 28.021 4.231 2.476 0.022 H4 6BK 24 6BK H5 H5 H 0 1 N N N 12.752 40.911 27.938 1.775 2.452 0.007 H5 6BK 25 6BK H6 H6 H 0 1 N N N 10.992 39.436 31.901 0.040 2.406 -0.007 H6 6BK 26 6BK H7 H7 H 0 1 N N N 11.605 37.524 26.430 -1.845 -3.137 0.023 H7 6BK 27 6BK H8 H8 H 0 1 N N N 10.359 35.426 26.082 -4.294 -3.286 0.010 H8 6BK 28 6BK H9 H9 H 0 1 N N N 8.990 34.464 27.895 -5.672 -1.253 -0.017 H9 6BK 29 6BK H10 H10 H 0 1 N N N 8.861 35.971 31.100 -4.984 1.534 0.845 H10 6BK 30 # 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 6BK CAN CAM DOUB Y N 1 6BK CAN CAO SING Y N 2 6BK CAM CAL SING Y N 3 6BK CAO CAP DOUB Y N 4 6BK CAL OAK SING N N 5 6BK CAL CAQ DOUB Y N 6 6BK OAK CAB SING N N 7 6BK CAD CAE DOUB Y N 8 6BK CAD CAC SING Y N 9 6BK CAE CAF SING Y N 10 6BK CAP CAQ SING Y N 11 6BK CAP OAT SING N N 12 6BK CAQ CAR SING N N 13 6BK CAB CAC SING N N 14 6BK CAB CAA DOUB N N 15 6BK CAC CAH DOUB Y N 16 6BK CAF OAJ SING N N 17 6BK CAF CAG DOUB Y N 18 6BK CAR CAA SING N N 19 6BK CAR OAS DOUB N N 20 6BK CAH CAG SING Y N 21 6BK CAG OAI SING N N 22 6BK OAI H1 SING N N 23 6BK CAH H2 SING N N 24 6BK OAJ H3 SING N N 25 6BK CAE H4 SING N N 26 6BK CAD H5 SING N N 27 6BK CAA H6 SING N N 28 6BK CAM H7 SING N N 29 6BK CAN H8 SING N N 30 6BK CAO H9 SING N N 31 6BK OAT H10 SING N N 32 # 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 6BK SMILES ACDLabs 12.01 "Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O" 6BK InChI InChI 1.03 "InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H" 6BK InChIKey InChI 1.03 KXPQYWKYYDYOCQ-UHFFFAOYSA-N 6BK SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1O)C2=CC(=O)c3c(O)cccc3O2" 6BK SMILES CACTVS 3.385 "Oc1ccc(cc1O)C2=CC(=O)c3c(O)cccc3O2" 6BK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O" 6BK SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)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 6BK "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" 6BK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[3,4-bis(oxidanyl)phenyl]-5-oxidanyl-chromen-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6BK "Create component" 2016-03-02 EBI 6BK "Initial release" 2016-06-29 RCSB #