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- ChemComp-XLI: N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: XLI
NameName: N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-Acetyl-L-Leucyl-N-[(4s,5s,7r)-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctan-4-Yl]-L-Methioninamide (PubChem)
Annotation
  • Function: Inhibitor of beta-secretase 1,EC: 3.4.23.46 / Info source: PubMed: 20172717
External info
FamilyLeu-Ala hydroxyethylene-based inhibitors

AHM178

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Chemical information

Composition
Formula: C27H52N4O5S / Number of atoms: 89 / Formula weight: 544.791 / Formal charge: 0
Others

3k5d

ACE

LEU

MET

1OL

LYT

Type: peptide-like / PDB classification: HETAIN / Three letter code: XLI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K5D / Model coordinates details: not provided / Subcomponent: ACE, LEU, MET, 1OL, LYT
History
Create componentJan 4, 2010
Other modificationOct 9, 2010
Modify descriptorJun 4, 2011
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)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)C)CC(C)C
CACTVS 3.370CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(C)=O
OpenEye OEToolkits 1.7.0CCCCNC(=O)C(C)CC(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](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
OpenEye OEToolkits 1.7.0CCCCNC(=O)[C@H](C)C[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/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1

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InChIKey

InChI 1.03PEWRQHFGBBTOMS-FFYZIMEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
OpenEye OEToolkits 1.7.0(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyl-octanamide

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PDB entries

Showing all 1 items

PDB-3k5d:
Crystal Structure of BACE-1 in complex with AHM178

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