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- ChemComp-WHF: 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: WHF
NameName: 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one

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Chemical information

Composition
Formula: C9H9N3OS2 / Number of atoms: 24 / Formula weight: 239.317 / Formal charge: 0
Others

2yhu

Type: non-polymer / PDB classification: HETAIN / Three letter code: WHF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YHU
History
Create componentMay 6, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(c1sccc1)CCc2nnc(s2)N
CACTVS 3.370Nc1sc(CCC(=O)c2sccc2)nn1
OpenEye OEToolkits 1.7.2c1cc(sc1)C(=O)CCc2nnc(s2)N

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SMILES CANONICAL

CACTVS 3.370Nc1sc(CCC(=O)c2sccc2)nn1
OpenEye OEToolkits 1.7.2c1cc(sc1)C(=O)CCc2nnc(s2)N

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InChI

InChI 1.03InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)

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InChIKey

InChI 1.03ODSWRTIXISBLTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
OpenEye OEToolkits 1.7.23-(5-azanyl-1,3,4-thiadiazol-2-yl)-1-thiophen-2-yl-propan-1-one

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PDB entries

Showing all 1 items

PDB-2yhu:
Trypanosoma brucei PTR1 in complex with inhibitor WHF30

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