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- ChemComp-63L: 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 63L
NameName: 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide
Synonyms: 5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid diamide

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Chemical information

Composition
Formula: C6H9N5O2S / Number of atoms: 23 / Formula weight: 215.233 / Formal charge: 0
Others

5ho7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HO7
History
Create componentJan 20, 2016
Initial releaseJun 8, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01c1(c(n(C(N)=O)nc1SC)N)C(=O)N
CACTVS 3.385CSc1nn(C(N)=O)c(N)c1C(N)=O
OpenEye OEToolkits 2.0.4CSc1c(c(n(n1)C(=O)N)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CSc1nn(C(N)=O)c(N)c1C(N)=O
OpenEye OEToolkits 2.0.4CSc1c(c(n(n1)C(=O)N)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C6H9N5O2S/c1-14-5-2(4(8)12)3(7)11(10-5)6(9)13/h7H2,1H3,(H2,8,12)(H2,9,13)

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InChIKey

InChI 1.03TUVCBRIDRHWVLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide
OpenEye OEToolkits 2.0.45-azanyl-3-methylsulfanyl-pyrazole-1,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5ho7:
DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS

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