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- ChemComp-A21: (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: A21
NameName: (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

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Chemical information

Composition
Formula: C13H12F4N2OS / Number of atoms: 33 / Formula weight: 320.306 / Formal charge: 0
Others

3bzu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BZU
History
Create componentJan 21, 2008
Modify aromatic flagJun 4, 2011
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=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
CACTVS 3.341C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
OpenEye OEToolkits 1.5.0CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

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InChIKey

InChI 1.03KNHNFKZUNFPPQE-MADCSZMMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0(5S)-2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

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PDB entries

Showing all 1 items

PDB-3bzu:
Crystal structure of human 11-beta-hydroxysteroid dehydrogenase(HSD1) in complex with NADP and thiazolone inhibitor

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