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- BIRD-PRD_000291: BETA-SECRETASE INHIBITOR NVP-AUR200 -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000291
StatusStatus: REF ONLY
NameBETA-SECRETASE INHIBITOR NVP-AUR200

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4-METHYL-PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]-1-HYDROXY-4-METHYL-PENTYL}-4-OXO-CYCLOPENTANECARBOXYLIC ACID ((S)-1-BUTYLCARBAMOYL-2-METHYL-PROPYL)-AMIDE (PubChem)
  • (2R,3R)-2-((S)-2-{(S)-2-[2-((S)-Acetylamino)-4-methyl-pentanoylamino]-4-methylsulfanyl-1-oxo-butylamino}-1-hydroxy-4-methyl-pentyl)-4-oxo-cyclopentanecarboxylic acid [1-((S)-butylcarbamoyl)-2-methyl-propyl]-amide (PubChem)
Annotation
  • Function: inhibitor of beta-secretase 1, EC: 3.4.23.46EC: inhibitor of beta-secretase 1, EC: 3.4.23.46 / Info source: PubMed: 16078837
External info
FamilyLeu-hydroxyethylene isostere containing INHIBITOR

BETA-SECRETASE INHIBITOR OM00-3 / BETA-SECRETASE INHIBITOR OM99-2 / BETA-SECRETASE INHIBITOR NVP-AUR200 / BETA-SECRETASE INHIBITOR NVP-AMK640

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Chemical information

Composition
Formula: C34H61N5O7S / Formula weight: 683.942
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=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
CACTVS 3.370CCCCNC(=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
OpenEye OEToolkits 1.7.6CCCCNC(=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

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SMILES CANONICAL

CACTVS 3.370CCCCNC(=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
OpenEye OEToolkits 1.7.6CCCCNC(=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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YFDLSIPCLMLOKZ-UDHROHSDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-leucyl-N-{(1R,2S)-1-[(1R,2S)-2-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-methioninamide
OpenEye OEToolkits 1.7.6(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

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PDB entries

Showing all 1 items

PDB-1ym2:
Crystal structure of human beta secretase complexed with NVP-AUR200

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