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- ChemComp-0DU: N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0DU
NameName: N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine

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Chemical information

Composition
Formula: C24H19Cl2F3N2O4 / Number of atoms: 54 / Formula weight: 527.32 / Formal charge: 0
Others

3v4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0DU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V4V
History
Create componentDec 16, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C3C(c1ccc(cc1)CC(C(=O)O)NC(=O)c2c(Cl)cccc2Cl)=C(C=C(N3C)C)C(F)(F)F
CACTVS 3.370CN1C(=CC(=C(C1=O)c2ccc(C[CH](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
OpenEye OEToolkits 1.7.6CC1=CC(=C(C(=O)N1C)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
OpenEye OEToolkits 1.7.6CC1=CC(=C(C(=O)N1C)c2ccc(cc2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1

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InChIKey

InChI 1.03IBAZQIKVHCLTHH-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
OpenEye OEToolkits 1.7.6(2S)-2-[[2,6-bis(chloranyl)phenyl]carbonylamino]-3-[4-[1,6-dimethyl-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-3v4v:
crystal structure of a4b7 headpiece complexed with Fab ACT-1 and RO0505376

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