JCT
Summary
| Name: | biotinylated ruthenium cyclopentadienide |
| Formula: | C29 H35 N5 O5 Ru S |
| Formal charge: | null |
| Formula weight: | 666.754 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | aqua[(1,2,3,4,5-eta)-cyclopentadienyl][4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}piperazin-1-yl)quinoline-2-carboxylato-kappa~2~N,O]ruthenium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)N3CCN(CC3)c3cc4C(=O)O[Ru]5678([OH2])([CH]9=[CH]5[CH]6=[CH]7C98)n4c4ccccc43)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19;1-2-4-5-3-1;;/h1-2,5-6,13,18,20,22H,3-4,7-12,14H2,(H,31,32)(H2,26,27,33);1-5H;1H2;/q;;;+1/p-1/t18-,20-,22-;;;/m0.../s1 |
| InChIKey | InChI | 1.06 | MFQSQNZWHZYUKP-XRCFJZOASA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O=C1N[C@H]2CS[C@@H](CCCCC(=O)N3CCN(CC3)c4cc(nc5ccccc45)C(=O)O[Ru]C6C=CC=C6)[C@H]2N1 |
| SMILES | CACTVS | 3.385 | O.O=C1N[CH]2CS[CH](CCCCC(=O)N3CCN(CC3)c4cc(nc5ccccc45)C(=O)O[Ru]C6C=CC=C6)[CH]2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([CH]8=[CH]4C5[CH]6=[CH]78)(OC3=O)[OH2])N9CCN(CC9)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([CH]8=[CH]4C5[CH]6=[CH]78)(OC3=O)[OH2])N9CCN(CC9)C(=O)CCCCC1C2C(CS1)NC(=O)N2 |
