PRD_002553
Summary
| Name: | Dihydrocyclosporin A |
| Formula: | C62 H113 N11 O12 |
| Fomular weight: | 1204.627 |
| Component type: | peptide-like |
| Polymer sequences: | DAL, MLE, MLE, MVA, TMD, ABA, SAR, MLE, VAL, MLE, ALA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | Dihydrocyclosporin A, is a derivative of cyclosporin A that is not immunosuppressive. It has been shown to inhibit growth of Leishmania donovani. |
| Description: | Analogue of cyclosporine A. It is a cyclic undecapeptide. Cyclization is achieved by linking the N- and the C- termini. |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S},9~{S},12~{R},15~{S},18~{S},21~{S},24~{S},30~{S},33~{S})-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(1~{R},2~{R})-2-methyl-1-oxidanyl-hexyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C |
| SMILES | CACTVS | 3.385 | CCCC[CH](C)[CH](O)[CH]1N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)CN(C)C(=O)[CH](CC)NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O |
