PRD_002103

BETA-SECRETASE1 INHIBITOR

PRD_002103 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4TRW.

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Chemical Component Summary

NameBETA-SECRETASE1 INHIBITOR
Identifiers(4S)-4-azanyl-5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2R,3S)-5-methyl-2-oxidanyl-1-[[(2S)-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]hexan-3-yl]amino]-1-oxidanylidene-3-thiophen-2-yl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC30 H51 N5 O8 S
Molecular Weight641.82
TypePEPTIDE-LIKE
Isomeric SMILESCCC[C@@H](C(=O)O)NC[C@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)N)O
InChIInChI=1S/C30H51N5O8S/c1-6-9-21(30(42)43)32-16-24(36)22(14-17(3)4)33-28(40)23(15-19-10-8-13-44-19)34-29(41)26(18(5)7-2)35-27(39)20(31)11-12-25(37)38/h8,10,13,17-18,20-24,26,32,36H,6-7,9,11-12,14-16,31H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)(H,37,38)(H,42,43)/t18-,20-,21-,22-,23-,24+,26-/m0/s1
InChIKeyDJNGMVFMQCYAIT-FGDAERKFSA-N
CompositionPolymer Sequences: GLU-ILE-TIH-LHE
BIRD classENZYME INHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count95
Chiral Atom Count7
Bond Count95
Aromatic Bond Count5

Related Resource References

Resource NameReference
PubChem 91809482
ChEMBL CHEMBL3604698