PRD_001123

Cyclosporin C variant (DAL 1 to VAD, MLE 3 to LEU, VAL 9 to LEU)

PRD_001123 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1CWO.

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Chemical Component Summary

NameCyclosporin C variant (DAL 1 to VAD, MLE 3 to LEU, VAL 9 to LEU)
Identifiers(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-3,7,13,16,22,25,31-heptamethyl-21-[(E,1R,2R)-2-methyl-1-oxidanyl-hex-4-enyl]-6,9,12,27,30-pentakis(2-methylpropyl)-18-[(1R)-1-oxidanylethyl]-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
FormulaC64 H114 N10 O14
Molecular Weight1,247.649
TypePEPTIDE-LIKE
Isomeric SMILESC/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)O[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)CC(C)C)C)C(C)C)C)CC(C)C)C)CC(C)C)CC(C)C)C)C)[C@@H](C)O)O
InChIInChI=1S/C64H114N10O14/c1-25-26-27-41(16)53(77)52-58(81)68-50(43(18)75)61(84)69(19)33-49(76)70(20)46(30-36(6)7)56(79)66-44(28-34(2)3)59(82)71(21)47(31-37(8)9)55(78)65-42(17)64(87)88-54(40(14)15)63(86)72(22)48(32-38(10)11)57(80)67-45(29-35(4)5)60(83)73(23)51(39(12)13)62(85)74(52)24/h25-26,34-48,50-54,75,77H,27-33H2,1-24H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)
InChIKeyLIHJQIQNBOBQOY-UHFFFAOYSA-N
CompositionPolymer Sequences: VAD-MLE-LEU-MVA-BMT-THR-SAR-MLE-LEU-MLE-ALA
BIRD classIMMUNOSUPPRESSANT
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count202
Chiral Atom Count13
Bond Count202
Aromatic Bond Count0

Related Resource References

Resource NameReference
PubChem 5287816