PRD_000766
Summary
| Name: | CYCLOSPORIN A, 6 mutation |
| Formula: | C63 H113 N11 O13 |
| Fomular weight: | 1232.637 |
| Component type: | peptide-like |
| Polymer sequences: | DAL, MLE, MLE, MVA, BMT, AA4, SAR, MLE, VAL, MLE, ALA |
| Non-polymer components: | |
| BIRD class: | Immunosuppressant |
| Represented as: | polymer |
| Compound Details: | CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. HERE, CYCLOSPORIN A IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | CYCLOSPORIN IS A CYCLIC UNDECAPEPTIDE. CYCLIZATION IS ACHIEVED BY LINKING THE N- AND THE C- TERMINI. THE CYCLOSPORIN A MOLECULE WAS MODIFIED AT POSITION 6 TO BE 2-AMINO-5-HYDROXYPENTANOIC ACID |
| Families: | FAM_000060 |
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,6S,9R,12R,15R,18R,21S,24R,30R,33S)-33-[(1R,2S,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-(3-hydroxypropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| OpenEye OEToolkits | 1.7.6 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,1R,2R)-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-30-(3-oxidanylpropyl)-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 | ACDLabs | 12.01 | O=C1N(C)C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)NC(C(=O)N(C)C1)CCCO)C(O)C(C)C\C=C/C)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C)C(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C63H113N11O13/c1-24-25-27-41(14)53(77)52-57(81)66-44(28-26-29-75)59(83)68(17)34-49(76)69(18)45(30-35(2)3)56(80)67-50(39(10)11)62(86)70(19)46(31-36(4)5)55(79)64-42(15)54(78)65-43(16)58(82)71(20)47(32-37(6)7)60(84)72(21)48(33-38(8)9)61(85)73(22)51(40(12)13)63(87)74(52)23/h24-25,35-48,50-53,75,77H,26-34H2,1-23H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b25-24-/t41?,42-,43-,44-,45-,46-,47-,48+,50+,51-,52+,53-/m1/s1 |
| InChIKey | InChI | 1.03 | LMYSMWRGUZMLGF-WEJABUOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C/C=C/C[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](CCCO)NC1=O)C(C)C |
| SMILES | CACTVS | 3.370 | CC=CC[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](CCCO)NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C/C[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)CCCO)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=CCC(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)CCCO)O |
