SQ1

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

Created: 2017-07-06
Last modified:  2017-11-22

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count3
Bond Count77
Aromatic Bond Count12
2D diagram of SQ1

Chemical Component Summary

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]copper
Systematic Name (OpenEye OEToolkits)n/a
FormulaC26 H36 Cu N6 O2 S
Molecular Weight560.214
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[Cu]15N(CCc2n1cccc2)(CCNC(CCCCC3C4C(CS3)NC(N4)=O)=O)CCc6n5cccc6
SMILESCACTVS3.385[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
SMILESOpenEye OEToolkits2.0.6C1C[N]2(CCC3=[N]([Cu]2[N]4=C1C=CC=C4)C=CC=C3)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILESCACTVS3.385 [Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
Canonical SMILESOpenEye OEToolkits2.0.6 C1C[N]2(CCC3=[N]([Cu]2[N]4=C1C=CC=C4)C=CC=C3)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChIInChI1.03 InChI=1S/C26H36N6O2S.Cu/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);/t22-,23-,25-;/m0./s1
InChIKeyInChI1.03 SAHQKCHSOKYSAG-LTWAPREQSA-N

Related Resource References

Resource NameReference
PubChem 137350017