data_6J6 # _chem_comp.id 6J6 _chem_comp.name "(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-25 _chem_comp.pdbx_modified_date 2017-04-28 _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 272.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6J6 _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 5L42 _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 6J6 CAN C1 C 0 1 N N N 54.023 17.670 -4.348 -0.197 1.426 -0.705 CAN 6J6 1 6J6 CAM C2 C 0 1 N N N 53.592 18.778 -5.139 -1.670 1.681 -0.438 CAM 6J6 2 6J6 OAO O1 O 0 1 N N N 54.375 19.265 -5.924 -2.141 2.798 -0.475 OAO 6J6 3 6J6 CAL C3 C 0 1 Y N N 52.285 19.315 -5.014 -2.497 0.501 -0.132 CAL 6J6 4 6J6 CAS C4 C 0 1 Y N N 51.789 20.345 -5.793 -3.891 0.591 -0.119 CAS 6J6 5 6J6 CAR C5 C 0 1 Y N N 50.499 20.841 -5.586 -4.644 -0.530 0.178 CAR 6J6 6 6J6 OAT O2 O 0 1 N N N 49.980 21.808 -6.319 -6.002 -0.451 0.192 OAT 6J6 7 6J6 CAQ C6 C 0 1 Y N N 49.698 20.328 -4.601 -4.015 -1.737 0.461 CAQ 6J6 8 6J6 CAP C7 C 0 1 Y N N 50.191 19.329 -3.810 -2.639 -1.834 0.447 CAP 6J6 9 6J6 CAK C8 C 0 1 Y N N 51.469 18.849 -3.991 -1.864 -0.721 0.148 CAK 6J6 10 6J6 OAJ O3 O 0 1 N N N 51.929 17.875 -3.221 -0.514 -0.824 0.124 OAJ 6J6 11 6J6 CAI C9 C 0 1 N N R 53.320 17.674 -2.966 0.267 0.358 0.297 CAI 6J6 12 6J6 CAC C10 C 0 1 Y N N 53.545 16.589 -2.133 1.720 0.040 0.056 CAC 6J6 13 6J6 CAD C11 C 0 1 Y N N 54.257 16.765 -0.995 2.693 0.605 0.862 CAD 6J6 14 6J6 CAE C12 C 0 1 Y N N 54.501 15.736 -0.108 4.029 0.313 0.642 CAE 6J6 15 6J6 OAH O4 O 0 1 N N N 55.233 15.955 0.990 4.986 0.867 1.433 OAH 6J6 16 6J6 CAF C13 C 0 1 Y N N 53.986 14.457 -0.340 4.389 -0.548 -0.390 CAF 6J6 17 6J6 OAG O5 O 0 1 N N N 54.220 13.481 0.541 5.700 -0.838 -0.609 OAG 6J6 18 6J6 CAA C14 C 0 1 Y N N 53.234 14.259 -1.488 3.410 -1.110 -1.193 CAA 6J6 19 6J6 CAB C15 C 0 1 Y N N 53.033 15.324 -2.360 2.078 -0.819 -0.965 CAB 6J6 20 6J6 H1 H1 H 0 1 N N N 53.779 16.735 -4.874 -0.061 1.063 -1.723 H1 6J6 21 6J6 H2 H2 H 0 1 N N N 55.111 17.734 -4.199 0.372 2.344 -0.559 H2 6J6 22 6J6 H3 H3 H 0 1 N N N 52.406 20.771 -6.570 -4.376 1.530 -0.338 H3 6J6 23 6J6 H4 H4 H 0 1 N N N 49.099 21.996 -6.018 -6.416 -0.641 -0.661 H4 6J6 24 6J6 H5 H5 H 0 1 N N N 48.697 20.705 -4.452 -4.610 -2.608 0.694 H5 6J6 25 6J6 H6 H6 H 0 1 N N N 49.570 18.910 -3.032 -2.163 -2.777 0.670 H6 6J6 26 6J6 H7 H7 H 0 1 N N N 53.687 18.573 -2.448 0.140 0.733 1.313 H7 6J6 27 6J6 H8 H8 H 0 1 N N N 54.648 17.747 -0.773 2.410 1.273 1.661 H8 6J6 28 6J6 H9 H9 H 0 1 N N N 55.305 15.150 1.489 5.204 0.341 2.214 H9 6J6 29 6J6 H10 H10 H 0 1 N N N 54.751 13.817 1.253 6.019 -1.609 -0.120 H10 6J6 30 6J6 H11 H11 H 0 1 N N N 52.809 13.289 -1.703 3.688 -1.779 -1.995 H11 6J6 31 6J6 H12 H12 H 0 1 N N N 52.451 15.156 -3.254 1.315 -1.262 -1.589 H12 6J6 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 6J6 OAT CAR SING N N 1 6J6 OAO CAM DOUB N N 2 6J6 CAS CAR DOUB Y N 3 6J6 CAS CAL SING Y N 4 6J6 CAR CAQ SING Y N 5 6J6 CAM CAL SING N N 6 6J6 CAM CAN SING N N 7 6J6 CAL CAK DOUB Y N 8 6J6 CAQ CAP DOUB Y N 9 6J6 CAN CAI SING N N 10 6J6 CAK CAP SING Y N 11 6J6 CAK OAJ SING N N 12 6J6 OAJ CAI SING N N 13 6J6 CAI CAC SING N N 14 6J6 CAB CAC DOUB Y N 15 6J6 CAB CAA SING Y N 16 6J6 CAC CAD SING Y N 17 6J6 CAA CAF DOUB Y N 18 6J6 CAD CAE DOUB Y N 19 6J6 CAF CAE SING Y N 20 6J6 CAF OAG SING N N 21 6J6 CAE OAH SING N N 22 6J6 CAN H1 SING N N 23 6J6 CAN H2 SING N N 24 6J6 CAS H3 SING N N 25 6J6 OAT H4 SING N N 26 6J6 CAQ H5 SING N N 27 6J6 CAP H6 SING N N 28 6J6 CAI H7 SING N N 29 6J6 CAD H8 SING N N 30 6J6 OAH H9 SING N N 31 6J6 OAG H10 SING N N 32 6J6 CAA H11 SING N N 33 6J6 CAB H12 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 6J6 InChI InChI 1.03 "InChI=1S/C15H12O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-6,15-17,19H,7H2/t15-/m1/s1" 6J6 InChIKey InChI 1.03 SHYJMIHVPPCBNP-OAHLLOKOSA-N 6J6 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2O[C@H](CC(=O)c2c1)c3ccc(O)c(O)c3" 6J6 SMILES CACTVS 3.385 "Oc1ccc2O[CH](CC(=O)c2c1)c3ccc(O)c(O)c3" 6J6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[C@H]2CC(=O)c3cc(ccc3O2)O)O)O" 6J6 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1C2CC(=O)c3cc(ccc3O2)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 6J6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-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 6J6 "Create component" 2016-05-25 EBI 6J6 "Other modification" 2016-06-02 RCSB 6J6 "Initial release" 2017-05-03 RCSB #