PRD_000291

BETA-SECRETASE INHIBITOR NVP-AUR200

Created:2012-02-01
Last modified:  2023-11-03

PRD_000291 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1YM2.

Chemical Details

Formal Charge0
Atom Count108
Chiral Atom Count7
Bond Count108
Aromatic Bond Count0

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Chemical Component Summary

NameBETA-SECRETASE INHIBITOR NVP-AUR200
Systematic Name (OpenEye OEToolkits)(1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-1-oxidanyl-pentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxidanylidene-butan-2-yl]-4-oxidanylidene-cyclopentane-1-carboxamide
FormulaC34 H61 N5 O7 S
Molecular Weight683.942
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NCCCC)C(C)C)C1CC(=O)CC1C(O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CCSC)CC(C)C
SMILESCACTVS3.370CCCCNC(=O)[CH](NC(=O)[CH]1CC(=O)C[CH]1[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(C)=O)C(C)C
SMILESOpenEye OEToolkits1.7.6CCCCNC(=O)C(C(C)C)NC(=O)C1CC(=O)CC1C(C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C)O
Canonical SMILESCACTVS3.370 CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC(=O)C[C@H]1[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChIInChI1.03 InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25+,26+,27+,28+,29+,30-/m1/s1
InChIKeyInChI1.03 YFDLSIPCLMLOKZ-UDHROHSDSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL191129
PubChem 5494410
ChEMBL CHEMBL191129