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- ChemComp-AJI: 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AJI
NameName: 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
Synonyms: 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C19H15FN6OS3 / Number of atoms: 45 / Formula weight: 458.555 / Formal charge: 0
Others

3a0i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AJI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A0I
History
Create componentMar 24, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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)c4nc(Sc2nncn2C)ccc4Sc3ccc(F)cc3
CACTVS 3.341Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4
OpenEye OEToolkits 1.5.0Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc3nncn3C)Sc4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.341Cn1cnnc1Sc2ccc(Sc3ccc(F)cc3)c(n2)C(=O)Nc4scc(C)n4
OpenEye OEToolkits 1.5.0Cc1csc(n1)NC(=O)c2c(ccc(n2)Sc3nncn3C)Sc4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)

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InChIKey

InChI 1.03SJTQKYKXCYVFHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
OpenEye OEToolkits 1.5.03-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

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PDB entries

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PDB-3a0i:
Human glucokinase in complex with a synthetic activator

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