PRD_002311

ACE-MVA-MP8-NZC-LEU-MP8-LEU-MVA-PRO-MLU-GLY

Created: 2018-06-04
Last modified:  2019-05-29

PRD_002311 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6DJK.

Chemical Details

Formal Charge0
Atom Count175
Chiral Atom Count12
Bond Count178
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameACE-MVA-MP8-NZC-LEU-MP8-LEU-MVA-PRO-MLU-GLY
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-1-[(2~{S})-2-[ethanoyl(methyl)amino]-3-methyl-butanoyl]-~{N},4-dimethyl-~{N}-[(3~{S},6~{S},9~{S},11~{R},15~{S},18~{S},19~{R},25~{R},28~{S})-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]pyrrolidine-2-carboxamide
FormulaC57 H96 N10 O12
Molecular Weight1,113.432
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]3CCCN3C(=O)[CH](C(C)C)N(C)C1=O)N(C)C(=O)[CH]4C[CH](C)CN4C(=O)[CH](C(C)C)N(C)C(C)=O
SMILESOpenEye OEToolkits2.0.7CC1CC2C(=O)NC(C(=O)N(C(C(=O)N3CCCC3C(=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)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]3CCCN3C(=O)[C@H](C(C)C)N(C)C1=O)N(C)C(=O)[C@@H]4C[C@@H](C)CN4C(=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)N3CCC[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)C(C)C)C)CC(C)C
InChIInChI1.06 InChI=1S/C57H96N10O12/c1-30(2)22-39-52(73)63(17)47(34(9)10)56(77)65-21-19-20-41(65)54(75)62(16)42(24-32(5)6)49(70)58-27-45(69)79-37(13)48(51(72)60-40(23-31(3)4)53(74)66-28-35(11)25-43(66)50(71)59-39)64(18)55(76)44-26-36(12)29-67(44)57(78)46(33(7)8)61(15)38(14)68/h30-37,39-44,46-48H,19-29H2,1-18H3,(H,58,70)(H,59,71)(H,60,72)/t35-,36-,37-,39+,40+,41+,42-,43+,44+,46+,47+,48+/m1/s1
InChIKeyInChI1.06 JSNIAKPKPNJUEP-BHYOTPSJSA-N

Related Resource References

Resource NameReference
PubChem 78210302