data_CU5 # _chem_comp.id CU5 _chem_comp.name S-Dihydrowogonin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-05 _chem_comp.pdbx_modified_date 2018-06-01 _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 286.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CU5 _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 6F6A _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 CU5 C10 C1 C 0 1 N N N -10.023 -9.796 31.587 -0.459 2.164 0.226 C10 CU5 1 CU5 C15 C2 C 0 1 N N N -7.057 -12.768 35.194 -1.133 -3.351 0.721 C15 CU5 2 CU5 C17 C3 C 0 1 Y N N -11.777 -12.669 32.447 3.734 0.615 -1.047 C17 CU5 3 CU5 C20 C4 C 0 1 Y N N -14.444 -11.693 32.557 4.337 -1.135 1.006 C20 CU5 4 CU5 C21 C5 C 0 1 Y N N -13.395 -10.941 33.106 3.032 -0.722 0.810 C21 CU5 5 CU5 C01 C6 C 0 1 N N N -10.758 -9.443 32.767 0.992 1.786 0.466 C01 CU5 6 CU5 C02 C7 C 0 1 N N S -10.996 -10.599 33.679 1.305 0.587 -0.442 C02 CU5 7 CU5 O03 O1 O 0 1 N N N -9.880 -11.515 33.942 0.420 -0.488 -0.127 O03 CU5 8 CU5 C04 C8 C 0 1 Y N N -8.874 -11.607 32.831 -0.913 -0.248 -0.112 C04 CU5 9 CU5 C05 C9 C 0 1 Y N N -7.799 -12.543 32.941 -1.806 -1.296 -0.274 C05 CU5 10 CU5 C06 C10 C 0 1 Y N N -6.814 -12.638 31.958 -3.177 -1.056 -0.253 C06 CU5 11 CU5 C07 C11 C 0 1 Y N N -6.869 -11.858 30.844 -3.667 0.231 -0.069 C07 CU5 12 CU5 C08 C12 C 0 1 Y N N -7.955 -10.909 30.722 -2.792 1.291 0.092 C08 CU5 13 CU5 C09 C13 C 0 1 Y N N -8.971 -10.822 31.710 -1.408 1.056 0.068 C09 CU5 14 CU5 O11 O2 O 0 1 N N N -10.151 -9.222 30.605 -0.816 3.322 0.172 O11 CU5 15 CU5 O12 O3 O 0 1 N N N -8.028 -10.104 29.561 -3.269 2.548 0.273 O12 CU5 16 CU5 O13 O4 O 0 1 N N N -5.785 -13.555 32.141 -4.043 -2.088 -0.414 O13 CU5 17 CU5 O14 O5 O 0 1 N N N -7.717 -13.346 34.018 -1.342 -2.564 -0.454 O14 CU5 18 CU5 C16 C14 C 0 1 Y N N -12.082 -11.424 33.059 2.730 0.148 -0.220 C16 CU5 19 CU5 C18 C15 C 0 1 Y N N -12.843 -13.398 31.872 5.040 0.208 -0.847 C18 CU5 20 CU5 C19 C16 C 0 1 Y N N -14.154 -12.919 31.921 5.341 -0.667 0.180 C19 CU5 21 CU5 H151 H1 H 0 0 N N N -7.046 -13.507 36.009 -0.763 -4.336 0.437 H151 CU5 22 CU5 H152 H2 H 0 0 N N N -6.024 -12.492 34.936 -0.402 -2.859 1.363 H152 CU5 23 CU5 H153 H3 H 0 0 N N N -7.606 -11.872 35.519 -2.075 -3.458 1.259 H153 CU5 24 CU5 H171 H4 H 0 0 N N N -10.765 -13.046 32.422 3.498 1.295 -1.852 H171 CU5 25 CU5 H201 H5 H 0 0 N N N -15.462 -11.338 32.620 4.573 -1.814 1.812 H201 CU5 26 CU5 H211 H6 H 0 0 N N N -13.601 -9.986 33.567 2.249 -1.081 1.462 H211 CU5 27 CU5 H011 H7 H 0 0 N N N -10.191 -8.676 33.315 1.640 2.624 0.211 H011 CU5 28 CU5 H012 H8 H 0 0 N N N -11.732 -9.032 32.462 1.135 1.508 1.510 H012 CU5 29 CU5 H021 H9 H 0 0 N N N -11.365 -10.211 34.640 1.171 0.876 -1.485 H021 CU5 30 CU5 H071 H10 H 0 0 N N N -6.121 -11.945 30.070 -4.733 0.405 -0.054 H071 CU5 31 CU5 H121 H11 H 0 0 N N N -8.805 -9.559 29.601 -3.413 2.784 1.200 H121 CU5 32 CU5 H131 H12 H 0 0 N N N -5.907 -14.008 32.967 -4.304 -2.516 0.413 H131 CU5 33 CU5 H181 H13 H 0 0 N N N -12.640 -14.341 31.387 5.824 0.573 -1.493 H181 CU5 34 CU5 H191 H14 H 0 0 N N N -14.951 -13.491 31.469 6.361 -0.985 0.336 H191 CU5 35 # 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 CU5 O12 C08 SING N N 1 CU5 O11 C10 DOUB N N 2 CU5 C08 C07 DOUB Y N 3 CU5 C08 C09 SING Y N 4 CU5 C07 C06 SING Y N 5 CU5 C10 C09 SING N N 6 CU5 C10 C01 SING N N 7 CU5 C09 C04 DOUB Y N 8 CU5 C18 C19 DOUB Y N 9 CU5 C18 C17 SING Y N 10 CU5 C19 C20 SING Y N 11 CU5 C06 O13 SING N N 12 CU5 C06 C05 DOUB Y N 13 CU5 C17 C16 DOUB Y N 14 CU5 C20 C21 DOUB Y N 15 CU5 C01 C02 SING N N 16 CU5 C04 C05 SING Y N 17 CU5 C04 O03 SING N N 18 CU5 C05 O14 SING N N 19 CU5 C16 C21 SING Y N 20 CU5 C16 C02 SING N N 21 CU5 C02 O03 SING N N 22 CU5 O14 C15 SING N N 23 CU5 C15 H151 SING N N 24 CU5 C15 H152 SING N N 25 CU5 C15 H153 SING N N 26 CU5 C17 H171 SING N N 27 CU5 C20 H201 SING N N 28 CU5 C21 H211 SING N N 29 CU5 C01 H011 SING N N 30 CU5 C01 H012 SING N N 31 CU5 C02 H021 SING N N 32 CU5 C07 H071 SING N N 33 CU5 O12 H121 SING N N 34 CU5 O13 H131 SING N N 35 CU5 C18 H181 SING N N 36 CU5 C19 H191 SING N N 37 # 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 CU5 InChI InChI 1.03 "InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1" CU5 InChIKey InChI 1.03 FKAOWOSRYSMEBS-ZDUSSCGKSA-N CU5 SMILES_CANONICAL CACTVS 3.385 "COc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3" CU5 SMILES CACTVS 3.385 "COc1c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3" CU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(cc(c2c1O[C@@H](CC2=O)c3ccccc3)O)O" CU5 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(cc(c2c1OC(CC2=O)c3ccccc3)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 CU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-8-methoxy-5,7-bis(oxidanyl)-2-phenyl-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 CU5 "Create component" 2017-12-05 EBI CU5 "Initial release" 2018-06-06 RCSB #