Chemical Components in the PDB

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23Y : Summary

Code

23Y

One-letter code

X

Molecule name

(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside

Synonyms

POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 (2S,3R,4S,5S,6R)-2-[[(2S,3S)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C34 H32 O11

Formal charge

0

Molecular weight

616.611 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c4cc5OC(c1ccc(O)cc1)C(c2cc(O)cc(O)c2)c5c(\C=C\c3ccc(O)cc3)c4)C6OC(C(O)C(O)C6O)CO
SMILES CACTVS 3.385 OC[CH]1O[CH](Oc2cc3O[CH]([CH](c4cc(O)cc(O)c4)c3c(C=Cc5ccc(O)cc5)c2)c6ccc(O)cc6)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1/C=C/c2cc(cc3c2[C@@H]([C@H](O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

IUPAC InChI

InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1

IUPAC InChI key

NHYFNLFVNSLRES-YNVKLIFMSA-N
23Y

wwPDB Information

Atom count

77 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-27

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned