Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VCW : Summary

Code

VCW

One-letter code

X

Molecule name

[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Synonyms

sulfoquinovosyl glycerol
SQGro

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Formula

C9 H18 O10 S

Formal charge

0

Molecular weight

318.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](CO)O)O)O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1

IUPAC InChI key

JTXHNMDHGMNPEG-NZJLWHDDSA-N
VCW

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-05

Last modified at

2022-01-14

Status

Released

Obsoleted

Not Assigned