Chemical Components in the PDB

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SI4 : Summary

Code

SI4

One-letter code

X

Molecule name

[CuII(biot-pr-dpea)]2+

Systematic names

Not Assigned

Formula

C27 H38 Cu N6 O2 S

Formal charge

0

Molecular weight

574.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
SMILES OpenEye OEToolkits 2.0.5 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILES CACTVS 3.385 [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.5 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2[N]4=C1C=CC=C4)CCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6

IUPAC InChI

InChI=1S/C27H38N6O2S.Cu/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);/t23-,24-,26-;/m0./s1

IUPAC InChI key

NPWCVTSEWPDIKA-PEOCGFDUSA-N
SI4

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-26

Last modified at

2016-07-15

Status

Released

Obsoleted

Not Assigned