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- ChemComp-BP0: 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine) -

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Basic information

EntryDatabase: PDB chemical components / ID: BP0
NameName: 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)

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Chemical information

Composition
Formula: C8H12N6S3 / Number of atoms: 29 / Formula weight: 288.416 / Formal charge: 0
Others

3vp2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VP2
History
Create componentApr 25, 2012
External linksUniChem / ChemSpider / 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 12.01S(CCc1nnc(s1)N)CCc2nnc(s2)N
CACTVS 3.370Nc1sc(CCSCCc2sc(N)nn2)nn1
OpenEye OEToolkits 1.7.6C(CSCCc1nnc(s1)N)c2nnc(s2)N

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SMILES CANONICAL

CACTVS 3.370Nc1sc(CCSCCc2sc(N)nn2)nn1
OpenEye OEToolkits 1.7.6C(CSCCc1nnc(s1)N)c2nnc(s2)N

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InChI

InChI 1.03InChI=1S/C8H12N6S3/c9-7-13-11-5(16-7)1-3-15-4-2-6-12-14-8(10)17-6/h1-4H2,(H2,9,13)(H2,10,14)

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InChIKey

InChI 1.03AOAQKDDVWLOZFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)
OpenEye OEToolkits 1.7.65-[2-[2-(5-azanyl-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-3vp2:
Crystal structure of human glutaminase in complex with inhibitor 2

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