PRD_002323
Summary
| Name: | N-METHYL-4-HYDROXY-LEUCINE CYCLOSPORIN |
| Formula: | C62 H111 N11 O13 |
| Fomular weight: | 1218.611 |
| Component type: | peptide-like |
| Polymer sequences: | DAL, MLE, MLE, MVA, BMT, ABA, SAR, MHL, VAL, MLE, ALA |
| Non-polymer components: | |
| BIRD class: | Immunosuppressant |
| Represented as: | polymer |
| 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-[(~{E},1~{R},2~{R})-2-methyl-1-oxidanyl-hex-4-enyl]-24-(2-methyl-2-oxidanyl-propyl)-6,9,18-tris(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 |
| InChI | InChI | 1.06 | InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1 |
| InChIKey | InChI | 1.06 | DFZMWWCBMPCKFD-ANCDGSCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(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)O)N(C)C(=O)CN(C)C1=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH]1NC(=O)[CH]([CH](O)[CH](C)CC=CC)N(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)O)N(C)C(=O)CN(C)C1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1C(=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)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(=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)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)C |
