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- ChemComp-EF5: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: EF5
NameName: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide

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Chemical information

Composition
Formula: C26H22N2O4S2 / Number of atoms: 56 / Formula weight: 490.594 / Formal charge: 0
Others

6g05

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G05
History
Create componentMar 16, 2018
Initial releaseJul 18, 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

CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3)c(n2)c4ccccc4)cc1
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)

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InChIKey

InChI 1.03MDMLFHGEDDZHNU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6g05:
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A

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