PRD_000290

BETA-SECRETASE INHIBITOR OM99-2

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

PRD_000290 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1FKN.

Chemical Details

Formal Charge0
Atom Count127
Chiral Atom Count9
Bond Count127
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameBETA-SECRETASE INHIBITOR OM99-2
Systematic Name (OpenEye OEToolkits)(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(4S,5R,7R)-2,7-dimethyl-5-oxidanyl-8-[[(2S)-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-8-oxidanylidene-octan-4-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC41 H64 N8 O14
Molecular Weight892.992
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)CC(=O)N)C(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)C(C)C)[CH](O)C[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc1ccccc1)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](C[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI1.03 InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23-,25-,26-,27-,28-,29-,30+,34-/m0/s1
InChIKeyInChI1.03 NIOCOJFPGCXNKL-BVPCVMAASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL78946
PubChem 445649
ChEMBL CHEMBL78946