Chemical Components in the PDB

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5BM : Summary

Code

5BM

One-letter code

X

Molecule name

(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
OpenEye OEToolkits 1.5.0 (2Z)-2,3-bis[amino-(2-aminophenyl)sulfanyl-methylidene]butanedinitrile

Formula

C18 H16 N6 S2

Formal charge

0

Molecular weight

380.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N
SMILES CACTVS 3.341 NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc2ccccc2N
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N)C#N)N
Canonical SMILES CACTVS 3.341 N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N

IUPAC InChI

InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+

IUPAC InChI key

DVEXZJFMOKTQEZ-JYFOCSDGSA-N
5BM

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned