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- ChemComp-GED: N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: GED
NameName: N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide

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Chemical information

Composition
Formula: C36H43N7O8S2 / Number of atoms: 96 / Formula weight: 765.899 / Formal charge: 0
Others

7xm3

Type: non-polymer / PDB classification: HETAIN / Three letter code: GED / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XM3
History
Create componentMay 6, 2022
Initial releaseJul 6, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)CCC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC

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InChI

InChI 1.03InChI=1S/C36H43N7O8S2/c1-3-40-20-22-41(23-21-40)19-18-36(46)39-26-8-12-28(13-9-26)52(47,48)42(24-34(37)44)32-16-17-33(31-7-5-4-6-30(31)32)43(25-35(38)45)53(49,50)29-14-10-27(51-2)11-15-29/h4-17H,3,18-25H2,1-2H3,(H2,37,44)(H2,38,45)(H,39,46)

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InChIKey

InChI 1.03ZELGLHRMBBOISG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xm3:
Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6k

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