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- ChemComp-0X0: 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0X0
NameName: 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide

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Chemical information

Composition
Formula: C24H34N2O5S / Number of atoms: 66 / Formula weight: 462.602 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0X0 / Ideal coordinates details: Corina
History
Create componentDec 16, 2016
Initial releaseJul 5, 2017
External linksUniChem / ChemSpider / BindingDB / 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=S(c1ccc(cc1)C)(=O)N(CC(NC(C(C)C)C(C)C)=O)c2ccc(c(c2)OC)OC
CACTVS 3.385COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)[N@@](CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC

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InChI

InChI 1.03InChI=1S/C24H34N2O5S/c1-16(2)24(17(3)4)25-23(27)15-26(19-10-13-21(30-6)22(14-19)31-7)32(28,29)20-11-8-18(5)9-12-20/h8-14,16-17,24H,15H2,1-7H3,(H,25,27)

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InChIKey

InChI 1.03WYLSGWZVDHQRNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(3,4-dimethoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
OpenEye OEToolkits 1.7.62-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5q0i:
Ligand binding to FARNESOID-X-RECEPTOR

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