Chemical Components in the PDB

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BEN : Summary

Code

BEN

One-letter code

X

Molecule name

BENZAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 benzenecarboximidamide
OpenEye OEToolkits 1.5.0 benzenecarboximidamide

Formula

C7 H8 N2

Formal charge

0

Molecular weight

120.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(N)c1ccccc1
SMILES CACTVS 3.341 NC(=N)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccccc1)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccccc1)/N

IUPAC InChI

InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

IUPAC InChI key

PXXJHWLDUBFPOL-UHFFFAOYSA-N
BEN

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned