Chemical Components in the PDB

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K7A : Summary

Code

K7A

One-letter code

X

Molecule name

5-hydroxypyrazine-2,3-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxypyrazine-2,3-dicarboxylic acid
OpenEye OEToolkits 2.0.6 5-oxidanylpyrazine-2,3-dicarboxylic acid

Formula

C6 H4 N2 O5

Formal charge

0

Molecular weight

184.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(C(O)=O)ncc(n1)O)C(O)=O
SMILES CACTVS 3.385 OC(=O)c1ncc(O)nc1C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1c(nc(c(n1)C(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ncc(O)nc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(nc(c(n1)C(=O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C6H4N2O5/c9-2-1-7-3(5(10)11)4(8-2)6(12)13/h1H,(H,8,9)(H,10,11)(H,12,13)

IUPAC InChI key

IEFXAUUVZLXLNL-UHFFFAOYSA-N
K7A

wwPDB Information

Atom count

17 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-05

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned