Chemical Components in the PDB

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AX8 : Summary

Code

AX8

One-letter code

X

Molecule name

1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine
OpenEye OEToolkits 1.5.0 1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-amine

Formula

C14 H11 Cl2 N3

Formal charge

0

Molecular weight

292.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1Cl)Cn2c3ccccc3nc2N
SMILES CACTVS 3.341 Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N
Canonical SMILES CACTVS 3.341 Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(n2Cc3ccc(c(c3)Cl)Cl)N

IUPAC InChI

InChI=1S/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18)

IUPAC InChI key

JBNABAJVIVYIDA-UHFFFAOYSA-N
AX8

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned