Chemical Components in the PDB

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NKZ : Summary

Code

NKZ

One-letter code

X

Molecule name

7-bromanyl-1~{H}-benzotriazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-bromanyl-1~{H}-benzotriazole

Formula

C6 H4 Br N3

Formal charge

0

Molecular weight

198.02 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1cccc2nn[nH]c12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Br)[nH]nn2
Canonical SMILES CACTVS 3.385 Brc1cccc2nn[nH]c12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Br)[nH]nn2

IUPAC InChI

InChI=1S/C6H4BrN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10)

IUPAC InChI key

DNJANJSHTMOQOV-UHFFFAOYSA-N
NKZ

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

2019-12-03

Last modified at

2020-12-11

Status

Released

Obsoleted

Not Assigned