Chemical Components in the PDB

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KDH : Summary

Code

KDH

One-letter code

X

Molecule name

(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

Synonyms

(-)-Epigallocatechin-3-gallate, EGCG

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
OpenEye OEToolkits 1.5.0 [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

Formula

C22 H18 O11

Formal charge

0

Molecular weight

458.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
SMILES CACTVS 3.341 Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O

IUPAC InChI

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

IUPAC InChI key

WMBWREPUVVBILR-WIYYLYMNSA-N
KDH

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned