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.

K74 : Summary

Code

K74

One-letter code

X

Molecule name

N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N-methyl-2-(4,5,6,7-tetrabromo-1-methyl-benzimidazol-2-yl)sulfanyl-ethanamide

Formula

C11 H9 Br4 N3 O S

Formal charge

0

Molecular weight

550.89 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
SMILES OpenEye OEToolkits 1.7.0 CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br
Canonical SMILES CACTVS 3.352 CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br

IUPAC InChI

InChI=1S/C11H9Br4N3OS/c1-16-4(19)3-20-11-17-9-7(14)5(12)6(13)8(15)10(9)18(11)2/h3H2,1-2H3,(H,16,19)

IUPAC InChI key

WQKFCQSISPMQST-UHFFFAOYSA-N
K74

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned