PRD_000143

Cyclosporin D

Created:2012-02-08
Last modified:  2023-09-20

PRD_000143 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1CWJ.

Chemical Details

Formal Charge0
Atom Count203
Chiral Atom Count13
Bond Count203
Aromatic Bond Count0

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Chemical Component Summary

NameCyclosporin D
Systematic Name (OpenEye OEToolkits)(3S,6S,9S,12R,15S,18S,21S,24S,27R,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)-27-methylsulfanyl-3,21,30-tri(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
FormulaC64 H115 N11 O12 S
Molecular Weight1,262.729
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1N(C)C(SC)C(=O)N(C(C(=O)NC(C(=O)N(C)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)NC1C(C)C)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)CC(C)C)C
SMILESCACTVS3.370CS[CH]1N(C)C(=O)[CH](NC(=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)N(C)C1=O)C(C)C)C(C)C
SMILESOpenEye OEToolkits1.7.6CC=CCC(C)C(C1C(=O)NC(C(=O)N(C(C(=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)SC)C)C(C)C)O
Canonical SMILESCACTVS3.370 CS[C@H]1N(C)C(=O)[C@@H](NC(=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)N(C)C1=O)C(C)C)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 C/C=C/C[C@@H](C)[C@H]([C@H]1C(=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)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)SC)C)C(C)C)O
InChIInChI1.03 InChI=1S/C64H115N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h27-28,34-52,64,76H,29-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/b28-27-/t41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52+,64+/m0/s1
InChIKeyInChI1.03 GWSIJRDFKMKYOP-HPXSOZKNSA-N

Related Resource References

Resource NameReference
PubChem 102586578