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K37 : Summary

Code

K37

One-letter code

X

Molecule name

4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE

Synonyms

S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-benzimidazole
OpenEye OEToolkits 1.5.0 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole

Formula

C8 H4 Br4 N2 S

Formal charge

0

Molecular weight

479.812 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc2c1nc(SC)nc1c(Br)c(Br)c2Br
SMILES CACTVS 3.341 CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1
SMILES OpenEye OEToolkits 1.5.0 CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br
Canonical SMILES CACTVS 3.341 CSc1[nH]c2c(Br)c(Br)c(Br)c(Br)c2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CSc1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br

IUPAC InChI

InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)

IUPAC InChI key

ZIGJZZDDPXRGTL-UHFFFAOYSA-N
K37

wwPDB Information

Atom count

19 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned