Chemical Components in the PDB

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VGL : Summary

Code

VGL

One-letter code

X

Molecule name

PYRAZINE-2-CARBOXYLIC ACID

Synonyms

PYRAZINOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 pyrazine-2-carboxylic acid
OpenEye OEToolkits 1.6.1 pyrazine-2-carboxylic acid

Formula

C5 H4 N2 O2

Formal charge

0

Molecular weight

124.097 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1nccnc1
SMILES CACTVS 3.352 OC(=O)c1cnccn1
SMILES OpenEye OEToolkits 1.6.1 c1cnc(cn1)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)c1cnccn1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cnc(cn1)C(=O)O

IUPAC InChI

InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)

IUPAC InChI key

NIPZZXUFJPQHNH-UHFFFAOYSA-N
VGL

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned