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- ChemComp-27A: (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 27A
NameName: (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

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Chemical information

Composition
Formula: C13H19N5S / Number of atoms: 38 / Formula weight: 277.388 / Formal charge: 0
Others

3gk2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 27A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GK2
History
Create componentMar 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04S=C(/N=N\Cc2c(N1CCN(C)CC1)cccc2)N
CACTVS 3.341CN1CCN(CC1)c2ccccc2CN=NC(N)=S
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccccc2CN=NC(=S)N

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)c2ccccc2CN=NC(N)=S
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccccc2C/N=N\C(=S)N

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InChI

InChI 1.03InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-

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InChIKey

InChI 1.03KAASZVAHBVMHCO-NXVVXOECSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
OpenEye OEToolkits 1.5.0(Z)-[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea

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PDB entries

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PDB-3gk2:
X-ray structure of bovine SBi279,Ca(2+)-S100B

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