Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

3KH : Summary

Code

3KH

One-letter code

X

Molecule name

5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
OpenEye OEToolkits 1.9.2 5-(3H-benzotriazol-5-yl)-1,3,4-thiadiazol-2-amine

Formula

C8 H6 N6 S

Formal charge

0

Molecular weight

218.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nc(sc1c3cc2c(nnn2)cc3)N
SMILES CACTVS 3.385 Nc1sc(nn1)c2ccc3nn[nH]c3c2
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1c3nnc(s3)N)[nH]nn2
Canonical SMILES CACTVS 3.385 Nc1sc(nn1)c2ccc3nn[nH]c3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1c3nnc(s3)N)[nH]nn2

IUPAC InChI

InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)

IUPAC InChI key

QEDRDOHUKCLXOP-UHFFFAOYSA-N
3KH

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-05

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned