Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VKK : Summary

Code

VKK

One-letter code

X

Molecule name

p-coumaroyl glucose

Synonyms

[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

Formula

C15 H18 O8

Formal charge

0

Molecular weight

326.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](OC(=O)C=Cc2ccc(O)cc2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

IUPAC InChI

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

IUPAC InChI key

DSNCQKUYZOSARM-QVLXMGEUSA-N
VKK

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-25

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned