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| Ligand ID | KYT |
| InChI | InChI=1S/C14H25N5O2S.C10H14.ClH.Ru/c15-8-5-19(6-9(8)16)12(20)4-2-1-3-11-13-10(7-22-11)17-14(21)18-13;1-8(2)10-6-4-9(3)5-7-10;;/h8-11,13H,1-7,15-16H2,(H2,17,18,21);4-8H,1-3H3;1H;/q;;;+2/p-1/t8-,9-,10+,11+,13+;;;/m1.../s1 |
| InChIKey | OJIBJWGHGYGDGX-SNKMZJELSA-M |
| SMILES | | Software | SMILES |
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| CACTVS 3.352 | CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N[C@@H]5CN(C[C@H]5N|4)C(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)Cl | | ACDLabs 11.02 | O=C1NC2C(SCC2N1)CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=C3C)C(C)C)NC6C7 | | CACTVS 3.352 | CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N[CH]5CN(C[CH]5N|4)C(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)Cl | | OpenEye OEToolkits 1.7.0 | CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2]C5CN(CC5[NH2]4)C(=O)CCCCC6C7C(CS6)NC(=O)N7)Cl)C(C)C | | OpenEye OEToolkits 1.7.0 | CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2][C@@H]5CN(C[C@H]5[NH2]4)C(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)Cl)C(C)C |
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| Formula | C24 H39 Cl N5 O2 Ru S |
| Name | (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 2wpu Chain A Residue 400
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