Chemical Components in the PDB

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S18 : Summary

Code

S18

One-letter code

X

Molecule name

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

Systematic names

Not Assigned

Formula

C26 H37 Cu N9 O2 S

Formal charge

0

Molecular weight

603.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Cu]N=[N+]=[NH-].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)N=[N+]=[NH-])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILES CACTVS 3.385 [Cu]N=[N+]=[NH-].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)N=[N+]=[NH-])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

IUPAC InChI

InChI=1S/C26H36N6O2S.Cu.HN3/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;;1-3-2/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1H/q;+1;-1/t22-,23-,25-;;/m0../s1

IUPAC InChI key

KONQVOWZMULWRO-HRKQCRCBSA-N
S18

wwPDB Information

Atom count

76 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-02

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned