PRD_000186

EFRAPEPTIN C

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000186 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1EFR.

Chemical Details

Formal Charge0
Atom Count252
Chiral Atom Count7
Bond Count256
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameEFRAPEPTIN C
Systematic Name (OpenEye OEToolkits)(2S)-N-[1-[(2S)-2-[[1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[2-[[(2S)-1-[[1-[[(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methyl-pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxidanylidene-propan-2-yl]-1-ethanoyl-piperidine-2-carboxamide
FormulaC80 H138 N18 O16
Molecular Weight1,608.063
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)CN4CCCN3CCCC34)(C)C)CC(C)C)(C)C)(C)C)(C)C)CC(C)C)(C)C)(C)C)C(NC(=O)C5N(C(=O)C)CCCC5)(C)C
SMILESCACTVS3.370CC(C)C[CH](CN1CCCN2CCC[CH]12)NC(=O)C(C)(C)NC(=O)[CH](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[CH]3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[CH](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[CH]4CCCCN4C(=O)C(C)(C)NC(=O)[CH]5CCCCN5C(C)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(CN1CCCN2C1CCC2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C4CCCCN4C(=O)C(C)(C)NC(=O)C5CCCCN5C(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@@H](CN1CCCN2CCC[C@@H]12)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H]3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H]4CCCCN4C(=O)C(C)(C)NC(=O)[C@@H]5CCCCN5C(C)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](CN1CCCN2[C@H]1CCC2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H]3CCCCN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H]4CCCCN4C(=O)C(C)(C)NC(=O)[C@@H]5CCCCN5C(=O)C
InChIInChI1.03 InChI=1S/C80H138N18O16/c1-48(2)42-52(47-95-38-29-37-94-36-28-33-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-31-24-27-41-98(56)73(114)80(20,21)93-70(111)77(14,15)87-60(102)46-82-58(100)34-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-71(112)78(16,17)90-66(107)57-32-23-26-40-97(57)72(113)79(18,19)91-64(105)55-30-22-25-39-96(55)51(7)99/h48-50,52-57,61H,22-47H2,1-21H3,(H,81,103)(H,82,100)(H,83,108)(H,84,109)(H,85,101)(H,86,110)(H,87,102)(H,88,104)(H,89,106)(H,90,107)(H,91,105)(H,92,112)(H,93,111)
InChIKeyInChI1.03 GTIBOEWQVGCNQF-UHFFFAOYSA-N