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- ChemComp-NIF: 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one -

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Basic information

EntryDatabase: PDB chemical components / ID: NIF
NameName: 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

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Chemical information

Composition
Formula: C11H15N5OS / Number of atoms: 33 / Formula weight: 265.335 / Formal charge: 0
Others

3nif

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NIF
History
Create componentJun 17, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3
CACTVS 3.370CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3
OpenEye OEToolkits 1.7.0CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3

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SMILES CANONICAL

CACTVS 3.370CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3
OpenEye OEToolkits 1.7.0CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3

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InChI

InChI 1.03InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3

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InChIKey

InChI 1.03WUYNDJNASMITGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-ethyl-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
OpenEye OEToolkits 1.7.02-ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

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PDB entries

Showing all 1 items

PDB-3nif:
The Closed Headpiece of Integrin IIb 3 and its Complex with an IIb 3 -Specific Antagonist That Does Not Induce Opening

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