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- ChemComp-9VT: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9VT
NameName: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine

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Chemical information

Composition
Formula: C10H15N5S / Number of atoms: 31 / Formula weight: 237.325 / Formal charge: 0
Others

5oio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9VT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OIO
History
Create componentJul 19, 2017
Initial releaseFeb 14, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385CCNc1sc(Cn2nc(C)cc2C)nn1
OpenEye OEToolkits 2.0.6CCNc1nnc(s1)Cn2c(cc(n2)C)C

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SMILES CANONICAL

CACTVS 3.385CCNc1sc(Cn2nc(C)cc2C)nn1
OpenEye OEToolkits 2.0.6CCNc1nnc(s1)Cn2c(cc(n2)C)C

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InChI

InChI 1.03InChI=1S/C10H15N5S/c1-4-11-10-13-12-9(16-10)6-15-8(3)5-7(2)14-15/h5H,4,6H2,1-3H3,(H,11,13)

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InChIKey

InChI 1.03OGQQDXKQAWKFFF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-5oio:
InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine

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