PRD_002324

[D-(CHOLINYLESTER)SER8]-CYCLOSPORIN

Created: 2018-09-06
Last modified:  2018-09-12

PRD_002324 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1CYN.

Chemical Details

Formal Charge0
Atom Count197
Chiral Atom Count12
Bond Count197
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Name [D-(CHOLINYLESTER)SER8]-CYCLOSPORIN
Systematic Name (OpenEye OEToolkits)(3~{S},6~{S},9~{S},12~{R},15~{S},18~{S},21~{S},24~{S},30~{S},33~{S})-30-ethyl-12-(hydroxymethyl)-1,4,7,10,15,19,25,28-octamethyl-33-[(~{E},1~{R},2~{R})-2-methyl-1-oxidanyl-hex-4-enyl]-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
FormulaC62 H111 N11 O13
Molecular Weight1,218.611
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[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](CO)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)C1=O)C(C)C
SMILESOpenEye OEToolkits2.0.7CCC1C(=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)CO)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Canonical SMILESCACTVS3.385 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](CO)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)C1=O)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 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)CO)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChIInChI1.06 InChI=1S/C62H111N11O13/c1-24-26-27-40(15)52(76)51-56(80)64-42(25-2)57(81)67(17)32-48(75)68(18)44(28-34(3)4)55(79)66-49(38(11)12)61(85)69(19)45(29-35(5)6)54(78)63-41(16)53(77)65-43(33-74)58(82)70(20)46(30-36(7)8)59(83)71(21)47(31-37(9)10)60(84)72(22)50(39(13)14)62(86)73(51)23/h24,26,34-47,49-52,74,76H,25,27-33H2,1-23H3,(H,63,78)(H,64,80)(H,65,77)(H,66,79)/b26-24+/t40-,41+,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKeyInChI1.06 XTOOIDKKNGZCBH-WSLSKZGMSA-N

Related Resource References

Resource NameReference
PubChem 14233005
ChEMBL CHEMBL408306