Structural Complex
Chemical ID: S31
IUPAC Name: 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}-[3-(1-azido-1-$l^{3}-oxidanyl-2$l^{4},10$l^{4},18$l^{4}-triaza-1$l^{5}-cupratetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2(7),3,5,13,15,17-hexaen-10-yl)propyl]pentanamide
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCC[NH]1CCc2cccc[n]2->[Cu]<-1<-[n]1ccccc1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C27 H40 Cu N9 O3 S
Molecular weight: 634.276
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 15
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[3-(1-azido-1-$l^{3}-oxidanyl-2$l^{4},10$l^{4},18$l^{4}-triaza-1$l^{5}-cupratetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-2(7),3,5,13,15,17-hexaen-10-yl)propyl]pentanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H38N6O2S.Cu.N3.H2O/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;;1-3-2;/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35);;;1H2/q;+1;-1;/t23-,24-,26-;;;/m0.../s1
InChIKey InChI 1.06 FGIMXRBYHOFJEZ-RGZPRUOZSA-N
SMILES_CANONICAL CACTVS 3.385 O.[Cu]N=[N+]=[N-].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
SMILES CACTVS 3.385 O.[Cu]N=[N+]=[N-].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(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)(N=[N+]=[N-])[OH2])CCCNC(=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)(N=[N+]=[N-])[OH2])CCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Feedback Form
Name
Email
Institute
Feedback