Chemical Components in the PDB

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SI8 : Summary

Code

SI8

One-letter code

X

Molecule name

[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

Systematic names

ProgramVersionName
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

Formula

C26 H37 Cu N6 O4 S

Formal charge

0

Molecular weight

593.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CCCCC6C5NC(NC5CS6)=O)=O)OO
SMILES CACTVS 3.385 OO[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
SMILES OpenEye OEToolkits 2.0.6 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)OO)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILES CACTVS 3.385 OO[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C[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

IUPAC InChI

InChI=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

IUPAC InChI key

NDFWSJWUZXXNEK-HRKQCRCBSA-M
SI8

wwPDB Information

Atom count

75 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-06

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned