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- ChemComp-41P: 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 41P
NameName: 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide

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Chemical information

Composition
Formula: C28H28N4O8S2 / Number of atoms: 70 / Formula weight: 612.674 / Formal charge: 0
Others

4xmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XMB
History
Create componentJan 15, 2015
Initial releaseSep 30, 2015
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

ACDLabs 12.01O=S(=O)(N(c3c1ccccc1c(N(CC(=O)N)S(=O)(=O)c2ccc(OC)cc2)cc3)CC(=O)N)c4ccc(OC)cc4
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
OpenEye OEToolkits 1.9.2COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
OpenEye OEToolkits 1.9.2COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)

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InChIKey

InChI 1.03ZUIXHSIMKQZYPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2'-(naphthalene-1,4-diylbis{[(4-methoxyphenyl)sulfonyl]imino})diacetamide (non-preferred name)
OpenEye OEToolkits 1.9.22-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonyl-amino]ethanamide

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PDB entries

Showing all 1 items

PDB-4xmb:
Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain

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