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- ChemComp-JJS: 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJS
NameName: 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile

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Chemical information

Composition
Formula: C20H15F3N4O2 / Number of atoms: 44 / Formula weight: 400.354 / Formal charge: 0
Others

5a0a

Type: non-polymer / PDB classification: HETAIN / Three letter code: JJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A0A
History
Create componentApr 17, 2015
Initial releaseAug 19, 2015
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

CACTVS 3.385CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C

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InChI

InChI 1.03InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1

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InChIKey

InChI 1.03PGIVGIFOWOVINL-GOSISDBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5a0a:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor

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