Structural Complex
Chemical ID: SI7
IUPAC Name: (T-4)-aqua{N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}copper
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCC[NH2]->[Cu](<-[n]1ccccc1)<-[n]1ccccc1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C26 H38 Cu N6 O3 S
Molecular weight: 578.229
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (T-4)-aqua{N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}copper
OpenEye OEToolkits 3.1.0.0 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(1-$l^{3}-oxidanyl-2$l^{4},10$l^{4},18$l^{4}-triaza-1$l^{4}-cupratetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2(7),3,5,13,15,17-hexaen-10-yl)ethyl]pentanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)NCCN34CCc5ccccn5[Cu]4([OH2])n4ccccc4CC3)SCC2N1
InChI InChI 1.06 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/t22-,23-,25-;;/m0../s1
InChIKey InChI 1.06 NRJUHYBVSUONEQ-HRKQCRCBSA-N
SMILES_CANONICAL CACTVS 3.385 O.[Cu].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CCc4ccccn4
SMILES CACTVS 3.385 O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[OH2])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
SMILES OpenEye OEToolkits 3.1.0.0 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)[OH2])CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
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