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- ChemComp-GX8: 2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: GX8
NameName: 2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid

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Chemical information

Composition
Formula: C31H30N2O11S2 / Number of atoms: 76 / Formula weight: 670.707 / Formal charge: 0
Others

6hws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HWS
History
Create componentOct 15, 2018
Initial releaseOct 30, 2019
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 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2
OpenEye OEToolkits 2.0.6COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(c(c2)OCc3ccccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2
OpenEye OEToolkits 2.0.6COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(c(c2)OCc3ccccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)

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InChIKey

InChI 1.03WLXLBNHWWYEQCG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hws:
Keap1 - inhibitor complex

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