data_6JO # _chem_comp.id 6JO _chem_comp.name "3,6-dihydroxy-2-(3-hydroxyphenyl)-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 2016-04-18 _chem_comp.pdbx_modified_date 2016-08-12 _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 6JO _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 5JDI _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 6JO CAN C1 C 0 1 Y N N 4.038 -15.120 14.861 -2.911 -0.351 -0.582 CAN 6JO 1 6JO CAO C2 C 0 1 Y N N 2.793 -15.660 15.224 -4.259 -0.041 -0.543 CAO 6JO 2 6JO OAQ O1 O 0 1 N N N 1.749 -14.792 15.555 -5.147 -0.784 -1.255 OAQ 6JO 3 6JO CAP C3 C 0 1 Y N N 2.584 -17.039 15.292 -4.706 1.027 0.223 CAP 6JO 4 6JO CAK C4 C 0 1 Y N N 3.609 -17.977 15.003 -3.807 1.787 0.950 CAK 6JO 5 6JO CAL C5 C 0 1 Y N N 4.812 -17.473 14.629 -2.461 1.488 0.919 CAL 6JO 6 6JO CAM C6 C 0 1 Y N N 5.053 -16.058 14.546 -2.002 0.412 0.156 CAM 6JO 7 6JO CAJ C7 C 0 1 N N N 6.311 -15.582 14.237 -0.563 0.089 0.120 CAJ 6JO 8 6JO OAG O2 O 0 1 N N N 6.616 -14.382 14.897 0.318 1.083 -0.080 OAG 6JO 9 6JO CAE C8 C 0 1 Y N N 7.813 -13.732 14.755 1.650 0.870 -0.126 CAE 6JO 10 6JO CAF C9 C 0 1 Y N N 7.950 -12.518 15.353 2.531 1.924 -0.335 CAF 6JO 11 6JO CAA C10 C 0 1 Y N N 9.162 -11.913 15.248 3.888 1.690 -0.379 CAA 6JO 12 6JO CAB C11 C 0 1 Y N N 10.214 -12.351 14.484 4.391 0.403 -0.216 CAB 6JO 13 6JO OAT O3 O 0 1 N N N 11.370 -11.606 14.490 5.733 0.188 -0.262 OAT 6JO 14 6JO CAC C12 C 0 1 Y N N 10.039 -13.548 13.826 3.530 -0.658 -0.007 CAC 6JO 15 6JO CAD C13 C 0 1 Y N N 8.880 -14.253 14.018 2.156 -0.429 0.038 CAD 6JO 16 6JO CAH C14 C 0 1 N N N 8.581 -15.510 13.355 1.203 -1.534 0.260 CAH 6JO 17 6JO OAS O4 O 0 1 N N N 9.503 -16.049 12.698 1.587 -2.681 0.414 OAS 6JO 18 6JO CAI C15 C 0 1 N N N 7.311 -16.046 13.408 -0.177 -1.206 0.297 CAI 6JO 19 6JO OAR O5 O 0 1 N N N 7.026 -17.102 12.635 -1.107 -2.178 0.498 OAR 6JO 20 6JO H1 H1 H 0 1 N N N 4.211 -14.055 14.824 -2.562 -1.182 -1.177 H1 6JO 21 6JO H2 H2 H 0 1 N N N 0.975 -15.297 15.777 -5.508 -1.538 -0.769 H2 6JO 22 6JO H3 H3 H 0 1 N N N 1.608 -17.405 15.575 -5.758 1.266 0.251 H3 6JO 23 6JO H4 H4 H 0 1 N N N 3.440 -19.041 15.077 -4.161 2.618 1.543 H4 6JO 24 6JO H5 H5 H 0 1 N N N 5.613 -18.156 14.386 -1.762 2.084 1.487 H5 6JO 25 6JO H6 H6 H 0 1 N N N 7.133 -12.056 15.887 2.152 2.928 -0.463 H6 6JO 26 6JO H7 H7 H 0 1 N N N 9.310 -11.007 15.816 4.568 2.513 -0.543 H7 6JO 27 6JO H8 H8 H 0 1 N N N 11.241 -10.824 15.014 6.172 0.257 0.596 H8 6JO 28 6JO H9 H9 H 0 1 N N N 10.806 -13.926 13.167 3.920 -1.658 0.120 H9 6JO 29 6JO H10 H10 H 0 1 N N N 7.806 -17.370 12.164 -0.734 -3.064 0.607 H10 6JO 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 6JO OAR CAI SING N N 1 6JO OAS CAH DOUB N N 2 6JO CAH CAI SING N N 3 6JO CAH CAD SING N N 4 6JO CAI CAJ DOUB N N 5 6JO CAC CAD DOUB Y N 6 6JO CAC CAB SING Y N 7 6JO CAD CAE SING Y N 8 6JO CAJ CAM SING N N 9 6JO CAJ OAG SING N N 10 6JO CAB OAT SING N N 11 6JO CAB CAA DOUB Y N 12 6JO CAM CAL DOUB Y N 13 6JO CAM CAN SING Y N 14 6JO CAL CAK SING Y N 15 6JO CAE OAG SING N N 16 6JO CAE CAF DOUB Y N 17 6JO CAN CAO DOUB Y N 18 6JO CAK CAP DOUB Y N 19 6JO CAO CAP SING Y N 20 6JO CAO OAQ SING N N 21 6JO CAA CAF SING Y N 22 6JO CAN H1 SING N N 23 6JO OAQ H2 SING N N 24 6JO CAP H3 SING N N 25 6JO CAK H4 SING N N 26 6JO CAL H5 SING N N 27 6JO CAF H6 SING N N 28 6JO CAA H7 SING N N 29 6JO OAT H8 SING N N 30 6JO CAC H9 SING N N 31 6JO OAR 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 6JO SMILES ACDLabs 12.01 "c1c(cccc1C=3Oc2ccc(O)cc2C(C=3O)=O)O" 6JO InChI InChI 1.03 "InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H" 6JO InChIKey InChI 1.03 LRMWPUURCIXKOC-UHFFFAOYSA-N 6JO SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(c1)C2=C(O)C(=O)c3cc(O)ccc3O2" 6JO SMILES CACTVS 3.385 "Oc1cccc(c1)C2=C(O)C(=O)c3cc(O)ccc3O2" 6JO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)O)C2=C(C(=O)c3cc(ccc3O2)O)O" 6JO SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)O)C2=C(C(=O)c3cc(ccc3O2)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 6JO "SYSTEMATIC NAME" ACDLabs 12.01 "3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one" 6JO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(3-hydroxyphenyl)-3,6-bis(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 6JO "Create component" 2016-04-18 EBI 6JO "Initial release" 2016-08-17 RCSB #