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- ChemComp-ZMG: (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: ZMG
NameName: (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one
Synonyms: (R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one

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Chemical information

Composition
Formula: C12H13FN2OS / Number of atoms: 30 / Formula weight: 252.308 / Formal charge: 0
Others

2rbe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZMG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RBE
History
Create componentJan 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04Fc1ccccc1NC2=NC(=O)C(S2)C(C)C
CACTVS 3.341CC(C)[CH]1SC(=NC1=O)Nc2ccccc2F
OpenEye OEToolkits 1.5.0CC(C)C1C(=O)N=C(S1)Nc2ccccc2F

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H]1SC(=NC1=O)Nc2ccccc2F
OpenEye OEToolkits 1.5.0CC(C)[C@@H]1C(=O)N=C(S1)Nc2ccccc2F

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InChI

InChI 1.03InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1

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InChIKey

InChI 1.03OJJBBNIYQKFZDK-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0(5R)-2-[(2-fluorophenyl)amino]-5-propan-2-yl-1,3-thiazol-4-one

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PDB entries

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PDB-2rbe:
The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors

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