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- ChemComp-JJD: 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJD
NameName: 2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C23H18F3N3O4 / Number of atoms: 51 / Formula weight: 457.402 / Formal charge: 0
Others

5a09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A09
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(CC(O)=O)[CH]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C

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InChI

InChI 1.03InChI=1S/C23H18F3N3O4/c1-13-20(14(2)30)21(16-8-6-15(11-27)7-9-16)28(12-19(31)32)22(33)29(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,12H2,1-2H3,(H,31,32)/t21-/m1/s1

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InChIKey

InChI 1.03RRKQYMJDNSVFCG-OAQYLSRUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5a09:
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor

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