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- ChemComp-2GA: 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GA
NameName: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

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Chemical information

Composition
Formula: C8H10N4S3 / Number of atoms: 25 / Formula weight: 258.387 / Formal charge: 0
Others

2ye7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2GA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YE7
History
Create componentMar 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01n2c(c(Sc1nnc(SC)s1)c(n2)C)C
CACTVS 3.370CSc1sc(Sc2c(C)[nH]nc2C)nn1
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC

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SMILES CANONICAL

CACTVS 3.370CSc1sc(Sc2c(C)[nH]nc2C)nn1
OpenEye OEToolkits 1.7.0Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC

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InChI

InChI 1.03InChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10)

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InChIKey

InChI 1.03PNARKDACJAPELK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(methylsulfanyl)-1,3,4-thiadiazole
OpenEye OEToolkits 1.7.02-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

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PDB entries

Showing all 1 items

PDB-2ye7:
HSP90 inhibitors and drugs from fragment and virtual screening

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