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- ChemComp-AJB: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: AJB
NameName: 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Synonyms: 2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N-(4-methyl-thiazole-2-yl)benzamide

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Chemical information

Composition
Formula: C14H14N6OS2 / Number of atoms: 37 / Formula weight: 346.431 / Formal charge: 0
Others

3fr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FR0
History
Create componentJan 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3N
CACTVS 3.341Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3
OpenEye OEToolkits 1.5.0Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C

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SMILES CANONICAL

CACTVS 3.341Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3
OpenEye OEToolkits 1.5.0Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C

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InChI

InChI 1.03InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)

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InChIKey

InChI 1.03JEBOJMQHVUEKBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
OpenEye OEToolkits 1.5.02-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide

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PDB entries

Showing all 1 items

PDB-3fr0:
Human glucokinase in complex with 2-amino benzamide activator

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