data_6JM # _chem_comp.id 6JM _chem_comp.name "2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-15 _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 286.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6JM _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 5JCJ _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 6JM CAN C1 C 0 1 Y N N 3.970 -15.073 15.136 -2.548 -0.537 -0.615 CAN 6JM 1 6JM CAO C2 C 0 1 Y N N 2.692 -15.552 15.441 -3.906 -0.287 -0.592 CAO 6JM 2 6JM OAQ O1 O 0 1 N N N 1.698 -14.721 15.885 -4.755 -1.076 -1.302 OAQ 6JM 3 6JM CAP C3 C 0 1 Y N N 2.403 -16.926 15.342 -4.406 0.775 0.160 CAP 6JM 4 6JM OAR O2 O 0 1 N N N 1.118 -17.310 15.682 -5.742 1.020 0.182 OAR 6JM 5 6JM CAK C4 C 0 1 Y N N 3.398 -17.834 14.922 -3.543 1.583 0.887 CAK 6JM 6 6JM CAL C5 C 0 1 Y N N 4.675 -17.324 14.600 -2.186 1.339 0.869 CAL 6JM 7 6JM CAM C6 C 0 1 Y N N 4.982 -15.941 14.686 -1.678 0.273 0.121 CAM 6JM 8 6JM CAJ C7 C 0 1 N N N 6.262 -15.410 14.400 -0.227 0.011 0.101 CAJ 6JM 9 6JM OAG O3 O 0 1 N N N 6.545 -14.212 15.007 0.614 1.037 -0.104 OAG 6JM 10 6JM CAF C8 C 0 1 Y N N 7.767 -13.582 14.828 1.954 0.878 -0.136 CAF 6JM 11 6JM CAA C9 C 0 1 Y N N 7.947 -12.362 15.425 2.792 1.967 -0.349 CAA 6JM 12 6JM CAB C10 C 0 1 Y N N 9.173 -11.734 15.278 4.158 1.790 -0.380 CAB 6JM 13 6JM CAC C11 C 0 1 Y N N 10.201 -12.277 14.532 4.714 0.527 -0.198 CAC 6JM 14 6JM OAU O4 O 0 1 N N N 11.353 -11.569 14.473 6.064 0.369 -0.231 OAU 6JM 15 6JM CAD C12 C 0 1 Y N N 10.034 -13.520 13.895 3.897 -0.567 0.016 CAD 6JM 16 6JM CAE C13 C 0 1 Y N N 8.806 -14.190 14.085 2.514 -0.396 0.047 CAE 6JM 17 6JM CAH C14 C 0 1 N N N 8.587 -15.416 13.469 1.609 -1.539 0.274 CAH 6JM 18 6JM OAT O5 O 0 1 N N N 9.483 -15.945 12.765 2.042 -2.668 0.444 OAT 6JM 19 6JM CAI C15 C 0 1 N N N 7.312 -15.982 13.635 0.217 -1.275 0.296 CAI 6JM 20 6JM OAS O6 O 0 1 N N N 7.039 -17.049 12.891 -0.672 -2.285 0.501 OAS 6JM 21 6JM H1 H1 H 0 1 N N N 4.184 -14.020 15.248 -2.159 -1.360 -1.197 H1 6JM 22 6JM H2 H2 H 0 1 N N N 0.908 -15.225 16.038 -5.087 -1.839 -0.810 H2 6JM 23 6JM H3 H3 H 0 1 N N N 0.615 -16.545 15.934 -6.216 0.556 0.885 H3 6JM 24 6JM H4 H4 H 0 1 N N N 3.189 -18.891 14.849 -3.935 2.404 1.469 H4 6JM 25 6JM H5 H5 H 0 1 N N N 5.444 -18.010 14.277 -1.517 1.967 1.438 H5 6JM 26 6JM H6 H6 H 0 1 N N N 7.154 -11.902 15.995 2.372 2.951 -0.492 H6 6JM 27 6JM H7 H7 H 0 1 N N N 9.331 -10.783 15.765 4.804 2.640 -0.546 H7 6JM 28 6JM H8 H8 H 0 1 N N N 11.256 -10.764 14.968 6.493 0.465 0.630 H8 6JM 29 6JM H9 H9 H 0 1 N N N 10.816 -13.946 13.284 4.327 -1.548 0.156 H9 6JM 30 6JM H10 H10 H 0 1 N N N 7.806 -17.286 12.383 -0.260 -3.152 0.621 H10 6JM 31 # 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 6JM OAT CAH DOUB N N 1 6JM OAS CAI SING N N 2 6JM CAH CAI SING N N 3 6JM CAH CAE SING N N 4 6JM CAI CAJ DOUB N N 5 6JM CAD CAE DOUB Y N 6 6JM CAD CAC SING Y N 7 6JM CAE CAF SING Y N 8 6JM CAJ CAM SING N N 9 6JM CAJ OAG SING N N 10 6JM OAU CAC SING N N 11 6JM CAC CAB DOUB Y N 12 6JM CAL CAM DOUB Y N 13 6JM CAL CAK SING Y N 14 6JM CAM CAN SING Y N 15 6JM CAF OAG SING N N 16 6JM CAF CAA DOUB Y N 17 6JM CAK CAP DOUB Y N 18 6JM CAN CAO DOUB Y N 19 6JM CAB CAA SING Y N 20 6JM CAP CAO SING Y N 21 6JM CAP OAR SING N N 22 6JM CAO OAQ SING N N 23 6JM CAN H1 SING N N 24 6JM OAQ H2 SING N N 25 6JM OAR H3 SING N N 26 6JM CAK H4 SING N N 27 6JM CAL H5 SING N N 28 6JM CAA H6 SING N N 29 6JM CAB H7 SING N N 30 6JM OAU H8 SING N N 31 6JM CAD H9 SING N N 32 6JM OAS H10 SING N N 33 # 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 6JM SMILES ACDLabs 12.01 "c1c(O)c(O)ccc1C=3Oc2ccc(O)cc2C(C=3O)=O" 6JM InChI InChI 1.03 "InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H" 6JM InChIKey InChI 1.03 BXPBSBBFPNTFFT-UHFFFAOYSA-N 6JM SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3" 6JM SMILES CACTVS 3.385 "Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3" 6JM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O" 6JM SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)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 6JM "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one" 6JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[3,4-bis(oxidanyl)phenyl]-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 6JM "Create component" 2016-04-15 EBI 6JM "Initial release" 2016-08-17 RCSB #