PRD_002466

Cyclohexyl-Griselimycin

Created: 2023-05-05
Last modified:  2023-11-29

PRD_002466 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8CIY.

Chemical Details

Formal Charge0
Atom Count191
Chiral Atom Count13
Bond Count195
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameCyclohexyl-Griselimycin
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-~{N}-[(3~{S},6~{S},9~{S},11~{R},15~{S},18~{S},19~{R},25~{R},28~{S},30~{S})-30-cyclohexyl-4,11,19,26-tetramethyl-6,15,25-tris(2-methylpropyl)-2,5,8,14,17,21,24,27-octakis(oxidanylidene)-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]-1-[(2~{S})-2-[ethanoyl(methyl)amino]-3-methyl-butanoyl]-~{N},4-dimethyl-pyrrolidine-2-carboxamide
FormulaC63 H106 N10 O12
Molecular Weight1,195.576
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH]1NC(=O)[CH]2C[CH](C)CN2C(=O)[CH](CC(C)C)NC(=O)[CH]([CH](C)OC(=O)CNC(=O)[CH](CC(C)C)N(C)C(=O)[CH]3C[CH](CN3C(=O)[CH](C(C)C)N(C)C1=O)C4CCCCC4)N(C)C(=O)[CH]5C[CH](C)CN5C(=O)[CH](C(C)C)N(C)C(C)=O
SMILESOpenEye OEToolkits2.0.7CC1CC2C(=O)NC(C(=O)N(C(C(=O)N3CC(CC3C(=O)N(C(C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)N2C1)CC(C)C)N(C)C(=O)C4CC(CN4C(=O)C(C(C)C)N(C)C(=O)C)C)C)CC(C)C)C)C5CCCCC5)C(C)C)C)CC(C)C
Canonical SMILESCACTVS3.385 CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N(C)C1=O)C4CCCCC4)N(C)C(=O)[C@@H]5C[C@@H](C)CN5C(=O)[C@H](C(C)C)N(C)C(C)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1C[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N([C@@H](C(=O)NCC(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2C1)CC(C)C)N(C)C(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)C)N(C)C(=O)C)C)C)CC(C)C)C)C5CCCCC5)C(C)C)C)CC(C)C
InChIInChI1.06 InChI=1S/C63H106N10O12/c1-34(2)24-45-58(79)69(17)53(38(9)10)63(84)73-33-44(43-22-20-19-21-23-43)29-50(73)60(81)68(16)47(26-36(5)6)55(76)64-30-51(75)85-41(13)54(57(78)66-46(25-35(3)4)59(80)71-31-39(11)27-48(71)56(77)65-45)70(18)61(82)49-28-40(12)32-72(49)62(83)52(37(7)8)67(15)42(14)74/h34-41,43-50,52-54H,19-33H2,1-18H3,(H,64,76)(H,65,77)(H,66,78)/t39-,40-,41-,44-,45+,46+,47-,48+,49+,50+,52+,53+,54+/m1/s1
InChIKeyInChI1.06 QVJWQAABJRGBNE-JLLURPHASA-N

Related Resource References

Resource NameReference
PubChem 78209998