Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5MB : Summary

Code

5MB

One-letter code

X

Molecule name

5-METHYLBENZIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-methyl-1H-benzimidazole
OpenEye OEToolkits 1.5.0 6-methyl-1H-benzimidazole

Formula

C8 H8 N2

Formal charge

0

Molecular weight

132.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1ccc(cc1nc2)C
SMILES CACTVS 3.341 Cc1ccc2nc[nH]c2c1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)[nH]cn2
Canonical SMILES CACTVS 3.341 Cc1ccc2nc[nH]c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)[nH]cn2

IUPAC InChI

InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

IUPAC InChI key

RWXZXCZBMQPOBF-UHFFFAOYSA-N
5MB

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned