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- ChemComp-4CX: N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CX
NameName: N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide

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Chemical information

Composition
Formula: C28H27F3N2O3S / Number of atoms: 64 / Formula weight: 528.586 / Formal charge: 0
Others

4yf7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YF7
History
Create componentMar 2, 2015
Initial releaseFeb 7, 2018
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 12.01N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C

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InChI

InChI 1.03InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)

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InChIKey

InChI 1.03IDDOTRDVQFMFJR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits 1.9.2N-[4-[3-cyano-4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)ethanamide

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PDB entries

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PDB-5yp6:
RORgamma (263-509) complexed with SRC2 and Compound 6

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