Chemical Components in the PDB

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K8A : Summary

Code

K8A

One-letter code

X

Molecule name

3-bromo-5-(2H-tetrazol-5-yl)pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-bromo-5-(2H-tetrazol-5-yl)pyridine
OpenEye OEToolkits 1.7.6 3-bromanyl-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine

Formula

C6 H4 Br N5

Formal charge

0

Molecular weight

226.033 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2cncc(c1nnnn1)c2
SMILES CACTVS 3.370 Brc1cncc(c1)c2n[nH]nn2
SMILES OpenEye OEToolkits 1.7.6 c1c(cncc1Br)c2n[nH]nn2
Canonical SMILES CACTVS 3.370 Brc1cncc(c1)c2n[nH]nn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cncc1Br)c2n[nH]nn2

IUPAC InChI

InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)

IUPAC InChI key

XJGDASCALCDOQH-UHFFFAOYSA-N
K8A

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-29

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned