A1ICD
Summary
| Name: | tetraaqua{N-methyl-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)methyl]pentanamide}nickel(2+) |
| Formula: | C24 H35 N5 Ni O6 S |
| Formal charge: | null |
| Formula weight: | 580.323 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | tetraaqua{N-methyl-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)methyl]pentanamide}nickel(2+) |
| 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}-methyl-~{N}-[[15,15,15,15-tetrakis($l^{3}-oxidanyl)-1,12-diazonia-15$l^{6}-nickelatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-4-yl]methyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)N(C)Cc3cc[n+]4c5c6c(ccc53)ccc[n+]6[Ni]4([OH2])([OH2])([OH2])[OH2])SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C24H27N5O2S.Ni.4H2O/c1-29(20(30)7-3-2-6-19-23-18(14-32-19)27-24(31)28-23)13-16-10-12-26-22-17(16)9-8-15-5-4-11-25-21(15)22;;;;;/h4-5,8-12,18-19,23H,2-3,6-7,13-14H2,1H3,(H2,27,28,31);;4*1H2/q;+2;;;;/t18-,19-,23-;;;;;/m0...../s1 |
| InChIKey | InChI | 1.06 | XKVBDPPLWZIPLU-ZJHXQHFDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.O.O.CN(Cc1cc[n+]2[Ni][n+]3cccc4ccc1c2c34)C(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56 |
| SMILES | CACTVS | 3.385 | O.O.O.O.CN(Cc1cc[n+]2[Ni][n+]3cccc4ccc1c2c34)C(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2([OH2])([OH2])([OH2])[OH2])C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2([OH2])([OH2])([OH2])[OH2])C(=O)CCCCC5C6C(CS5)NC(=O)N6 |
