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- ChemComp-5GC: 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5GC
NameName: 5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine

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Chemical information

Composition
Formula: C7H13N3O2S2 / Number of atoms: 27 / Formula weight: 235.327 / Formal charge: 0
Others

5dr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5GC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DR0
History
Create componentSep 23, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N
CACTVS 3.385CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1c(n[nH]c1SC)N

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SMILES CANONICAL

CACTVS 3.385CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1c(n[nH]c1SC)N

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InChI

InChI 1.03InChI=1S/C7H13N3O2S2/c1-4(2)14(11,12)5-6(8)9-10-7(5)13-3/h4H,1-3H3,(H3,8,9,10)

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InChIKey

InChI 1.03SEBINQGTUBTFET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine
OpenEye OEToolkits 1.9.25-methylsulfanyl-4-propan-2-ylsulfonyl-1H-pyrazol-3-amine

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PDB entries

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PDB-5dr0:
Endothiapepsin in complex with fragment 203

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