Chemical Components in the PDB

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BPV : Summary

Code

BPV

One-letter code

X

Molecule name

Bromopyruvate

Synonyms

Bromopyruvic acid
3-bromo-2-oxopropanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-bromo-2-oxopropanoic acid
OpenEye OEToolkits 1.5.0 3-bromo-2-oxo-propanoic acid

Formula

C3 H3 Br O3

Formal charge

0

Molecular weight

166.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrCC(=O)C(=O)O
SMILES CACTVS 3.341 OC(=O)C(=O)CBr
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)Br
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)CBr
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C(=O)C(=O)O)Br

IUPAC InChI

InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

IUPAC InChI key

PRRZDZJYSJLDBS-UHFFFAOYSA-N
BPV

wwPDB Information

Atom count

10 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-10

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned