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- ChemComp-SI8: [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SI8
NameName: [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)copper

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Chemical information

Composition
Formula: C26H37CuN6O4S / Number of atoms: 75 / Formula weight: 593.221 / Formal charge: 0
Others

5wba

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WBA
History
Create componentJul 6, 2017
Initial releaseNov 22, 2017
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 12.01[Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CCCCC6C5NC(NC5CS6)=O)=O)OO
CACTVS 3.385OO[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
OpenEye OEToolkits 2.0.6C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

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InChI

InChI 1.03InChI=1S/C26H36N6O2S.Cu.H2O2/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21;;1-2/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1-2H/q;+1;/p-1/t22-,23-,25-;;/m0../s1

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InChIKey

InChI 1.03NDFWSJWUZXXNEK-HRKQCRCBSA-M

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SYSTEMATIC NAME

ACDLabs 12.01[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](hydrogen peroxido-kappaO)copper

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PDB entries

Showing all 1 items

PDB-5wba:
Peroxide Activation Regulated by Hydrogen Bonds within Artificial Cu Proteins - WT

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