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 | |
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Formal Charge | 0 |
Atom Count | 72 |
Chiral Atom Count | 3 |
Bond Count | 77 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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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 |
Formula | C26 H36 Cu N6 O2 S |
Molecular Weight | 560.214 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [Cu]15N(CCc2n1cccc2)(CCNC(CCCCC3C4C(CS3)NC(N4)=O)=O)CCc6n5cccc6 |
SMILES | CACTVS | 3.385 | [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=[N]([Cu]2[N]4=C1C=CC=C4)C=CC=C3)CCNC(=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)NCCN(CCc3ccccn3)CCc4ccccn4 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | 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 |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | SAHQKCHSOKYSAG-LTWAPREQSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 137350017 |