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- ChemComp-43V: N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethyls... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43V
NameName: N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide

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Chemical information

Composition
Formula: C25H20Cl2N2O3S2 / Number of atoms: 54 / Formula weight: 531.474 / Formal charge: 0
Others

4xt9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XT9
History
Create componentFeb 3, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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=C(Nc2nc(c1cc(Cl)ccc1Cl)c(s2)c3ccccc3)Cc4ccc(cc4)S(=O)(=O)CC
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)c3ccccc3)c4cc(ccc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C25H20Cl2N2O3S2/c1-2-34(31,32)19-11-8-16(9-12-19)14-22(30)28-25-29-23(20-15-18(26)10-13-21(20)27)24(33-25)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,28,29,30)

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InChIKey

InChI 1.03NUQYLKJMFVEWEU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
OpenEye OEToolkits 1.9.2N-[4-[2,5-bis(chloranyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-4xt9:
RORgamma (263-509) complexed with GSK2435341A and SRC2

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