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- ChemComp-MRK: 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: MRK
NameName: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide

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Chemical information

Composition
Formula: C14H12FN5OS2 / Number of atoms: 35 / Formula weight: 349.406 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MRK
History
Create componentNov 20, 2003
Modify descriptorJun 4, 2011
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(c2cc(Sc1nccn1C)c(F)cc2N)Nc3nccs3
CACTVS 3.341Cn1ccnc1Sc2cc(c(N)cc2F)C(=O)Nc3sccn3
OpenEye OEToolkits 1.5.0Cn1ccnc1Sc2cc(c(cc2F)N)C(=O)Nc3nccs3

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SMILES CANONICAL

CACTVS 3.341Cn1ccnc1Sc2cc(c(N)cc2F)C(=O)Nc3sccn3
OpenEye OEToolkits 1.5.0Cn1ccnc1Sc2cc(c(cc2F)N)C(=O)Nc3nccs3

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InChI

InChI 1.03InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

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InChIKey

InChI 1.03YUCYMQBDBXVNCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1v4s:
Crystal structure of human glucokinase

PDB-3f9m:
Human pancreatic glucokinase in complex with glucose and activator showing a mobile flap

PDB-3id8:
Ternary complex of human pancreatic glucokinase crystallized with activator, glucose and AMP-PNP

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