Chemical Components in the PDB

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SPV : Summary

Code

SPV

One-letter code

X

Molecule name

SULFOPYRUVATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-oxo-3-sulfopropanoic acid
OpenEye OEToolkits 1.5.0 2-oxo-3-sulfo-propanoic acid

Formula

C3 H4 O6 S

Formal charge

0

Molecular weight

168.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)CS(=O)(=O)O
SMILES CACTVS 3.341 OC(=O)C(=O)C[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)C[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

IUPAC InChI key

BUTHMSUEBYPMKJ-UHFFFAOYSA-N
SPV

wwPDB Information

Atom count

14 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned