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- BIRD-PRD_000319: methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydr... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000319
StatusStatus: REF ONLY
Namemethyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • L-Valine, N-(N-(N-(2-((N-L-alanyl-L-alanyl)amino)-1-hydroxy-3-phenylprop yl)-L-phenylalanyl)-L-valyl)-, methyl ester, (S-(R*,R*))- (ChemSpider)
  • L-Valine, N-[N-[5-[(N-L-alanyl-L-alanyl)amino]-4-hydroxy-1-oxo-6-phenyl-2-(phenylmethyl)hexyl]-L-valyl]-, methyl ester, [2S-(2R*,4R*,5R*)]- (Scifinder)
  • SKF 108738 (PDB, SciFinder)
  • Skf-108738 (PubChem)
Annotation
  • Function: hydroxyethylene-based inhibitor of human immunodeficiency virus type 1 protease / Info source: PubMed: 1429626
External info
FamilyPhe-hydroxyethylene-isostere-based protease inhibitors

methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate / Ala-Ala-Phe.psi.[CH(OH)CH2]Gly-Val-Val-OCH3

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Chemical information

Composition
Formula: C36H53N5O7 / Formula weight: 667.835
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(OC)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc2ccccc2)C(C)C)C(C)C
CACTVS 3.370COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)N)Cc2ccccc2)C(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(C)N)O

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)Cc2ccccc2)C(C)C)C(C)C
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N

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InChI

InChI 1.03InChI=1S/C36H53N5O7/c1-21(2)30(35(46)41-31(22(3)4)36(47)48-7)40-34(45)27(18-25-14-10-8-11-15-25)20-29(42)28(19-26-16-12-9-13-17-26)39-33(44)24(6)38-32(43)23(5)37/h8-17,21-24,27-31,42H,18-20,37H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t23-,24-,27-,28+,29+,30+,31+/m1/s1

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InChIKey

InChI 1.03IHMGBVMHXUDKSQ-FCSFUEGSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
OpenEye OEToolkits 1.7.6methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate

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PDB entries

Showing all 1 items

PDB-1hef:
The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations

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