Structure of PDB 5a4w Chain A Binding Site BS03 |
|
|
Ligand ID | QCT |
InChI | 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 |
InChIKey | OXGUCUVFOIWWQJ-HQBVPOQASA-N |
SMILES | Software | 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 | 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 | ACDLabs 12.01 | O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)c(O)c4 | 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 | 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 |
|
Formula | C21 H20 O11 |
Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside; quercitrin |
ChEMBL | CHEMBL82242 |
DrugBank | |
ZINC | ZINC000004175638
|
PDB chain | 5a4w Chain B Residue 1213
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
Enzyme Commision number |
2.5.1.18: glutathione transferase. |
|
|
|