Chemical Components in the PDB

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VG1 : Summary

Code

VG1

One-letter code

X

Molecule name

ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE

Systematic names

ProgramVersionName
ACDLabs 10.04 hydroxy(dioxo)(1-O-phosphono-alpha-D-glucopyranosato-kappaO~6~)vanadium
OpenEye OEToolkits 1.5.0 hydroxy-dioxo-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-oxan-2-yl]methoxy]vanadium

Formula

C6 H13 O12 P V

Formal charge

0

Molecular weight

359.075 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1OC(C(O)C(O)C1O)CO[V](=O)(=O)O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](CO[V](O)(=O)=O)O[CH](O[P](O)(O)=O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O[V](=O)(=O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@H](O)[C@@H](CO[V](O)(=O)=O)O[C@H](O[P](O)(O)=O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O[V](=O)(=O)O

IUPAC InChI

InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-6,8-10H,1H2,(H2,11,12,13);1H2;;;/q-1;;;;+2/p-1/t2-,3-,4+,5-,6-;;;;/m1..../s1

IUPAC InChI key

SYRDAPWACIANBN-QMKHLHGBSA-M
VG1

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

1999-08-24

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned