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- ChemComp-5BM: (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BM
NameName: (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile

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Chemical information

Composition
Formula: C18H16N6S2 / Number of atoms: 42 / Formula weight: 380.49 / Formal charge: 0
Others

3eqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQH
History
Create componentOct 13, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03DVEXZJFMOKTQEZ-JYFOCSDGSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3eqh:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with U0126, ADP and MG2P

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