data_QCT # _chem_comp.id QCT _chem_comp.name "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms quercitrin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 448.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QCT _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 4GUE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 QCT O10 O10 O 0 1 N N N 31.177 6.380 4.652 4.215 2.682 1.064 O10 QCT 1 QCT C23 C23 C 0 1 N N R 31.852 6.215 5.912 3.105 1.927 0.575 C23 QCT 2 QCT C22 C22 C 0 1 N N R 33.127 5.397 5.638 1.905 2.856 0.366 C22 QCT 3 QCT O9 O9 O 0 1 N N N 33.716 5.849 4.413 2.267 3.910 -0.529 O9 QCT 4 QCT C24 C24 C 0 1 N N R 32.157 7.611 6.493 3.475 1.280 -0.763 C24 QCT 5 QCT O11 O11 O 0 1 N N N 30.953 8.286 6.844 4.547 0.356 -0.567 O11 QCT 6 QCT C25 C25 C 0 1 N N S 33.010 7.444 7.761 2.255 0.539 -1.317 C25 QCT 7 QCT C26 C26 C 0 1 N N N 33.279 8.794 8.447 2.599 -0.060 -2.683 C26 QCT 8 QCT O8 O8 O 0 1 N N N 34.206 6.832 7.321 1.167 1.454 -1.459 O8 QCT 9 QCT C21 C21 C 0 1 N N S 34.166 5.512 6.782 0.746 2.054 -0.232 C21 QCT 10 QCT O7 O7 O 0 1 N N N 33.714 4.553 7.733 0.349 1.034 0.687 O7 QCT 11 QCT C3 C3 C 0 1 N N N 34.463 4.475 8.949 -0.843 0.422 0.453 C3 QCT 12 QCT C4 C4 C 0 1 N N N 35.849 4.330 8.929 -2.048 1.171 0.474 C4 QCT 13 QCT O2 O2 O 0 1 N N N 36.501 4.299 7.857 -2.045 2.371 0.700 O2 QCT 14 QCT C2 C2 C 0 1 N N N 33.792 4.508 10.180 -0.890 -0.915 0.191 C2 QCT 15 QCT C11 C11 C 0 1 Y N N 32.274 4.613 10.309 0.372 -1.678 0.167 C11 QCT 16 QCT C12 C12 C 0 1 Y N N 31.415 4.253 9.260 1.294 -1.539 1.209 C12 QCT 17 QCT C13 C13 C 0 1 Y N N 30.034 4.337 9.450 2.474 -2.257 1.182 C13 QCT 18 QCT O5 O5 O 0 1 N N N 29.138 4.020 8.389 3.373 -2.124 2.193 O5 QCT 19 QCT C14 C14 C 0 1 Y N N 29.493 4.706 10.677 2.743 -3.117 0.119 C14 QCT 20 QCT O6 O6 O 0 1 N N N 28.106 4.752 10.819 3.904 -3.823 0.094 O6 QCT 21 QCT C15 C15 C 0 1 Y N N 30.347 5.018 11.744 1.827 -3.256 -0.915 C15 QCT 22 QCT C16 C16 C 0 1 Y N N 31.733 4.955 11.561 0.646 -2.546 -0.893 C16 QCT 23 QCT O1 O1 O 0 1 N N N 34.424 4.440 11.259 -2.043 -1.563 -0.047 O1 QCT 24 QCT C9 C9 C 0 1 Y N N 35.651 4.296 11.328 -3.238 -0.936 -0.043 C9 QCT 25 QCT C8 C8 C 0 1 Y N N 36.223 4.209 12.601 -4.407 -1.637 -0.292 C8 QCT 26 QCT C7 C7 C 0 1 Y N N 37.597 4.068 12.727 -5.627 -0.978 -0.285 C7 QCT 27 QCT O4 O4 O 0 1 N N N 38.170 3.983 14.019 -6.768 -1.672 -0.529 O4 QCT 28 QCT C6 C6 C 0 1 Y N N 38.417 4.007 11.593 -5.693 0.387 -0.028 C6 QCT 29 QCT C5 C5 C 0 1 Y N N 37.837 4.104 10.323 -4.538 1.104 0.223 C5 QCT 30 QCT C10 C10 C 0 1 Y N N 36.461 4.240 10.188 -3.302 0.446 0.212 C10 QCT 31 QCT O3 O3 O 0 1 N N N 38.678 4.043 9.183 -4.601 2.437 0.474 O3 QCT 32 QCT H101 H101 H 0 0 N N N 30.381 6.883 4.782 4.050 3.121 1.910 H101 QCT 33 QCT H23 H23 H 0 1 N N N 31.216 5.663 6.620 2.845 1.151 1.296 H23 QCT 34 QCT H22 H22 H 0 1 N N N 32.842 4.339 5.542 1.600 3.279 1.323 H22 QCT 35 QCT HO91 HO91 H 0 0 N N N 34.504 5.349 4.237 1.581 4.582 -0.644 HO91 QCT 36 QCT H24 H24 H 0 1 N N N 32.725 8.191 5.751 3.784 2.052 -1.468 H24 QCT 37 QCT HO11 HO11 H 0 0 N N N 31.161 9.142 7.199 4.833 -0.092 -1.375 HO11 QCT 38 QCT H25 H25 H 0 1 N N N 32.476 6.788 8.465 1.972 -0.260 -0.631 H25 QCT 39 QCT H262 H262 H 0 0 N N N 33.890 8.633 9.347 3.430 -0.757 -2.575 H262 QCT 40 QCT H263 H263 H 0 0 N N N 33.816 9.457 7.753 1.730 -0.588 -3.077 H263 QCT 41 QCT H261 H261 H 0 0 N N N 32.323 9.258 8.731 2.881 0.738 -3.369 H261 QCT 42 QCT H21 H21 H 0 1 N N N 35.154 5.228 6.391 -0.096 2.719 -0.423 H21 QCT 43 QCT H12 H12 H 0 1 N N N 31.817 3.915 8.316 1.085 -0.872 2.032 H12 QCT 44 QCT HO51 HO51 H 0 0 N N N 28.243 4.129 8.687 3.241 -2.747 2.921 HO51 QCT 45 QCT HO61 HO61 H 0 0 N N N 27.886 5.018 11.704 3.848 -4.688 0.523 HO61 QCT 46 QCT H15 H15 H 0 1 N N N 29.938 5.305 12.701 2.039 -3.924 -1.737 H15 QCT 47 QCT H16 H16 H 0 1 N N N 32.393 5.171 12.388 -0.067 -2.658 -1.697 H16 QCT 48 QCT H8 H8 H 0 1 N N N 35.598 4.251 13.481 -4.369 -2.697 -0.493 H8 QCT 49 QCT HO4 HO4 H 0 1 N N N 37.485 4.040 14.674 -7.182 -2.039 0.263 HO4 QCT 50 QCT H6 H6 H 0 1 N N N 39.485 3.886 11.698 -6.650 0.889 -0.025 H6 QCT 51 QCT HO3 HO3 H 0 1 N N N 38.151 4.116 8.396 -4.703 2.656 1.410 HO3 QCT 52 # # 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 QCT O9 C22 SING N N 1 QCT O10 C23 SING N N 2 QCT C22 C23 SING N N 3 QCT C22 C21 SING N N 4 QCT C23 C24 SING N N 5 QCT C24 O11 SING N N 6 QCT C24 C25 SING N N 7 QCT C21 O8 SING N N 8 QCT C21 O7 SING N N 9 QCT O8 C25 SING N N 10 QCT O7 C3 SING N N 11 QCT C25 C26 SING N N 12 QCT O2 C4 DOUB N N 13 QCT O5 C13 SING N N 14 QCT C4 C3 SING N N 15 QCT C4 C10 SING N N 16 QCT C3 C2 DOUB N N 17 QCT O3 C5 SING N N 18 QCT C12 C13 DOUB Y N 19 QCT C12 C11 SING Y N 20 QCT C13 C14 SING Y N 21 QCT C2 C11 SING N N 22 QCT C2 O1 SING N N 23 QCT C10 C5 DOUB Y N 24 QCT C10 C9 SING Y N 25 QCT C11 C16 DOUB Y N 26 QCT C5 C6 SING Y N 27 QCT C14 O6 SING N N 28 QCT C14 C15 DOUB Y N 29 QCT O1 C9 SING N N 30 QCT C9 C8 DOUB Y N 31 QCT C16 C15 SING Y N 32 QCT C6 C7 DOUB Y N 33 QCT C8 C7 SING Y N 34 QCT C7 O4 SING N N 35 QCT O10 H101 SING N N 36 QCT C23 H23 SING N N 37 QCT C22 H22 SING N N 38 QCT O9 HO91 SING N N 39 QCT C24 H24 SING N N 40 QCT O11 HO11 SING N N 41 QCT C25 H25 SING N N 42 QCT C26 H262 SING N N 43 QCT C26 H263 SING N N 44 QCT C26 H261 SING N N 45 QCT C21 H21 SING N N 46 QCT C12 H12 SING N N 47 QCT O5 HO51 SING N N 48 QCT O6 HO61 SING N N 49 QCT C15 H15 SING N N 50 QCT C16 H16 SING N N 51 QCT C8 H8 SING N N 52 QCT O4 HO4 SING N N 53 QCT C6 H6 SING N N 54 QCT O3 HO3 SING N N 55 # # 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 QCT SMILES ACDLabs 12.01 "O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)c(O)c4" QCT InChI InChI 1.03 "InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1" QCT InChIKey InChI 1.03 OXGUCUVFOIWWQJ-HQBVPOQASA-N QCT SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O" QCT SMILES CACTVS 3.370 "C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O" QCT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O" QCT SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)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 QCT "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" QCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-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 QCT "Create component" 2012-08-31 RCSB QCT "Initial release" 2013-01-25 RCSB QCT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QCT _pdbx_chem_comp_synonyms.name quercitrin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##