9RU
Summary
| Name: | [1-[4-[[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]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-yl]-bis(chloranyl)ruthenium |
| Formula: | C31 H41 Cl2 N5 O2 Ru S |
| Formal charge: | null |
| Formula weight: | 719.731 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | dichlorido[(2S)-1-[2,6-dimethyl-4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}methyl)phenyl]-3-(2,4,6-trimethylphenyl)imidazolidin-2-yl]ruthenium |
| OpenEye OEToolkits | 3.1.0.0 | [1-[4-[[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]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-yl]-bis(chloranyl)ruthenium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCc3cc(C)c(N4CCN(c5c(C)cc(C)cc5C)C4[Ru](Cl)Cl)c(C)c3)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C31H42N5O2S.2ClH.Ru/c1-19-12-20(2)29(21(3)13-19)35-10-11-36(18-35)30-22(4)14-24(15-23(30)5)16-32-27(37)9-7-6-8-26-28-25(17-39-26)33-31(38)34-28;;;/h12-15,18,25-26,28H,6-11,16-17H2,1-5H3,(H,32,37)(H2,33,34,38);2*1H;/q;;;+2/p-2/t25-,26-,28-;;;/m0.../s1 |
| InChIKey | InChI | 1.06 | LMVDBENAALZRIZ-ZYPDNKHZSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c(N2CN(CC2)c3c(C)cc(CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)cc3C)c(C)c1.Cl[Ru]Cl |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c(N2CN(CC2)c3c(C)cc(CNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)cc3C)c(C)c1.Cl[Ru]Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(c(c1)C)N2CCN([C]2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(c(c1)C)N2CCN([C]2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C)C |
