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- ChemComp-5S8: ~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5S8
NameName: ~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

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Chemical information

Composition
Formula: C23H27N3O5S2 / Number of atoms: 60 / Formula weight: 489.608 / Formal charge: 0
Others

5euq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5S8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EUQ
History
Create componentNov 19, 2015
Initial releaseFeb 24, 2016
External linksUniChem / ChemSpider / 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

CACTVS 3.385COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc4ccc(cc4)O)(O)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc4ccc(cc4)O)(O)O)OC

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InChI

InChI 1.03InChI=1S/C23H27N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27,29-30H,3-6H2,1-2H3,(H,24,25,28)

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InChIKey

InChI 1.03CBCKCOMPEQUVAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

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PDB entries

Showing all 1 items

PDB-5euq:
Crystal structure of an engineered construct of phosphatidylinositol 4 kinase III beta with a potent and selective inhibitor in complex with GDP loaded Rab11

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