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- ChemComp-4CZ: 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CZ
NameName: 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide

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Chemical information

Composition
Formula: C30H30N2O4S2 / Number of atoms: 68 / Formula weight: 546.7 / Formal charge: 0
Others

4yf8
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YF8
History
Create componentMar 2, 2015
Initial releaseApr 4, 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(c2sc(c(c1ccccc1)n2)C(c3c(cccc3)CC(C)C)=O)C(Cc4ccc(cc4)S(CC)(=O)=O)=O
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3CC(C)C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3CC(C)C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)

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InChIKey

InChI 1.03JCEZUYLHQPJLPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
OpenEye OEToolkits 1.9.22-(4-ethylsulfonylphenyl)-N-[5-[2-(2-methylpropyl)phenyl]carbonyl-4-phenyl-1,3-thiazol-2-yl]ethanamide

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PDB entries

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PDB-5yp5:
Crystal structure of RORgamma complexed with SRC2 and compound 5d

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