|
SI7 : Summary
Code
|
SI7
|
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](hydroxy)copper
|
Systematic names
|
|
Formula
|
C26 H36 Cu N6 O3 S
|
Formal charge
|
0
|
Molecular weight
|
576.213 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
[Cu]23(n1c(cccc1)CCN2(CCc4n3cccc4)CCNC(CCCCC6C5NC(NC5CS6)=O)=O)O |
SMILES
|
CACTVS |
3.385 |
O.[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)[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6 |
Canonical SMILES
|
CACTVS |
3.385 |
O.[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)[O])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
|
IUPAC InChI | InChI=1S/C26H36N6O2S.Cu.H2O/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;;/h3-8,13-14,22-23,25H,1-2,9-12,15-19H2,(H,29,33)(H2,30,31,34);;1H2/q;+1;/p-1/t22-,23-,25-;;/m0../s1 |
IUPAC InChI key | VJQJBNZBGSOUKA-HRKQCRCBSA-M |
|
wwPDB Information |
Atom count
|
73 (37 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
|
|