data_CC6 # _chem_comp.id CC6 _chem_comp.name "3,5,7-trihydroxy-2-(2-hydroxyphenyl)-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 2016-04-16 _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 CC6 _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 5JCX _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 CC6 OAO O1 O 0 1 N N N -32.729 -14.430 16.042 -1.393 -2.432 -0.194 OAO CC6 1 CC6 CAI C1 C 0 1 N N N -31.489 -14.663 15.496 -0.493 -1.418 -0.072 CAI CC6 2 CC6 CAH C2 C 0 1 N N N -30.643 -13.576 15.281 0.899 -1.685 -0.150 CAH CC6 3 CC6 OAN O2 O 0 1 N N N -30.997 -12.448 15.628 1.319 -2.817 -0.326 OAN CC6 4 CC6 CAE C3 C 0 1 Y N N -29.364 -13.816 14.771 1.816 -0.542 -0.011 CAE CC6 5 CC6 CAD C4 C 0 1 Y N N -28.413 -12.796 14.623 3.205 -0.713 -0.075 CAD CC6 6 CC6 OAL O3 O 0 1 N N N -28.798 -11.535 14.967 3.734 -1.948 -0.269 OAL CC6 7 CC6 CAC C5 C 0 1 Y N N -27.132 -13.059 14.130 4.033 0.385 0.060 CAC CC6 8 CC6 CAB C6 C 0 1 Y N N -26.793 -14.376 13.805 3.490 1.650 0.259 CAB CC6 9 CC6 OAM O4 O 0 1 N N N -25.554 -14.692 13.335 4.312 2.722 0.390 OAM CC6 10 CC6 CAA C7 C 0 1 Y N N -27.717 -15.399 13.950 2.117 1.827 0.324 CAA CC6 11 CC6 CAF C8 C 0 1 Y N N -28.985 -15.121 14.441 1.269 0.737 0.190 CAF CC6 12 CC6 OAG O5 O 0 1 N N N -29.876 -16.143 14.587 -0.070 0.894 0.250 OAG CC6 13 CC6 CAJ C9 C 0 1 N N N -31.128 -15.952 15.124 -0.920 -0.139 0.120 CAJ CC6 14 CC6 CAK C10 C 0 1 Y N N -31.850 -17.125 15.340 -2.369 0.121 0.198 CAK CC6 15 CC6 CAP C11 C 0 1 Y N N -31.093 -18.249 15.697 -3.152 -0.541 1.147 CAP CC6 16 CC6 CAT C12 C 0 1 Y N N -31.715 -19.473 15.933 -4.506 -0.293 1.215 CAT CC6 17 CC6 CAS C13 C 0 1 Y N N -33.101 -19.576 15.828 -5.095 0.610 0.345 CAS CC6 18 CC6 CAR C14 C 0 1 Y N N -33.866 -18.463 15.485 -4.333 1.271 -0.598 CAR CC6 19 CC6 CAQ C15 C 0 1 Y N N -33.241 -17.248 15.243 -2.969 1.038 -0.677 CAQ CC6 20 CC6 OAU O6 O 0 1 N N N -33.969 -16.150 14.908 -2.218 1.691 -1.600 OAU CC6 21 CC6 H1 H1 H 0 1 N N N -32.827 -13.502 16.222 -0.991 -3.300 -0.331 H1 CC6 22 CC6 H2 H2 H 0 1 N N N -29.691 -11.553 15.292 3.862 -2.179 -1.200 H2 CC6 23 CC6 H3 H3 H 0 1 N N N -26.417 -12.260 14.002 5.105 0.261 0.011 H3 CC6 24 CC6 H4 H4 H 0 1 N N N -25.024 -13.905 13.284 4.576 2.906 1.302 H4 CC6 25 CC6 H5 H5 H 0 1 N N N -27.451 -16.411 13.681 1.707 2.814 0.479 H5 CC6 26 CC6 H6 H6 H 0 1 N N N -30.020 -18.166 15.790 -2.697 -1.246 1.827 H6 CC6 27 CC6 H7 H7 H 0 1 N N N -31.125 -20.339 16.196 -5.111 -0.805 1.949 H7 CC6 28 CC6 H8 H8 H 0 1 N N N -33.585 -20.524 16.014 -6.157 0.799 0.405 H8 CC6 29 CC6 H9 H9 H 0 1 N N N -34.940 -18.546 15.408 -4.800 1.973 -1.273 H9 CC6 30 CC6 H10 H10 H 0 1 N N N -34.891 -16.377 14.879 -2.211 1.270 -2.471 H10 CC6 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 CC6 OAM CAB SING N N 1 CC6 CAB CAA DOUB Y N 2 CC6 CAB CAC SING Y N 3 CC6 CAA CAF SING Y N 4 CC6 CAC CAD DOUB Y N 5 CC6 CAF OAG SING N N 6 CC6 CAF CAE DOUB Y N 7 CC6 OAG CAJ SING N N 8 CC6 CAD CAE SING Y N 9 CC6 CAD OAL SING N N 10 CC6 CAE CAH SING N N 11 CC6 OAU CAQ SING N N 12 CC6 CAJ CAK SING N N 13 CC6 CAJ CAI DOUB N N 14 CC6 CAQ CAK DOUB Y N 15 CC6 CAQ CAR SING Y N 16 CC6 CAH CAI SING N N 17 CC6 CAH OAN DOUB N N 18 CC6 CAK CAP SING Y N 19 CC6 CAR CAS DOUB Y N 20 CC6 CAI OAO SING N N 21 CC6 CAP CAT DOUB Y N 22 CC6 CAS CAT SING Y N 23 CC6 OAO H1 SING N N 24 CC6 OAL H2 SING N N 25 CC6 CAC H3 SING N N 26 CC6 OAM H4 SING N N 27 CC6 CAA H5 SING N N 28 CC6 CAP H6 SING N N 29 CC6 CAT H7 SING N N 30 CC6 CAS H8 SING N N 31 CC6 CAR H9 SING N N 32 CC6 OAU 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 CC6 SMILES ACDLabs 12.01 "OC=2C(=O)c1c(O)cc(cc1OC=2c3ccccc3O)O" CC6 InChI InChI 1.03 "InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H" CC6 InChIKey InChI 1.03 WCNLFPKXBGWWDS-UHFFFAOYSA-N CC6 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3O)O" CC6 SMILES CACTVS 3.385 "Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3O)O" CC6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O" CC6 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)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 CC6 "SYSTEMATIC NAME" ACDLabs 12.01 "3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one" CC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-hydroxyphenyl)-3,5,7-tris(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 CC6 "Create component" 2016-04-16 EBI CC6 "Initial release" 2016-08-17 RCSB #