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- ChemComp-0H4: (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0H4
NameName: (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide

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Chemical information

Composition
Formula: C20H22F3N3O2 / Number of atoms: 50 / Formula weight: 393.403 / Formal charge: 0
Others

3vev

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0H4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VEV
History
Create componentJan 17, 2012
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 12.01FC(F)(F)C=1C=CN(C(=O)C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3
CACTVS 3.370Cc1ccc(NC(=O)[CH](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)NC(=O)C(CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F)nc1
OpenEye OEToolkits 1.7.6Cc1ccc(nc1)NC(=O)[C@H](CC2CCCC2)N3C=CC(=CC3=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H22F3N3O2/c1-13-6-7-17(24-12-13)25-19(28)16(10-14-4-2-3-5-14)26-9-8-15(11-18(26)27)20(21,22)23/h6-9,11-12,14,16H,2-5,10H2,1H3,(H,24,25,28)/t16-/m0/s1

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InChIKey

InChI 1.03QRULBTPYHROTAY-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
OpenEye OEToolkits 1.7.6(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxidanylidene-4-(trifluoromethyl)pyridin-1-yl]propanamide

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PDB entries

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PDB-3vev:
Glucokinase in complex with an activator and glucose

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