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- ChemComp-0ZT: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZT
NameName: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Boc-Phe[CH(OH)CH2NH]Phe-Glu-Phe-NH2 (ChemSpider)
  • L-Phenylalaninamide, N-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-L-phenylalanyl-L-alpha-glutamyl-(9CI) (Scifinder)
  • N-{(2S,3S )-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-.alpha.-glutamyl-L-phenylalaninamide (ChemSpider)
Annotation
  • Function: Inhibitor of PROTEASE RETROPEPSIN (HIV-1 PROTEASE), EC: 3.4.23.16EC: Inhibitor of PROTEASE RETROPEPSIN (HIV-1 PROTEASE), EC: 3.4.23.16 / Info source: PubMed: 16627941
External info
Familyethyleneamine containing linear peptidomimetic inhibitor

BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2 / BOC-PS0-PHE-GLN-PHE-NH2 / BOC-PHE-PSI[R-CH(OH)CH2NH]-PHE-GLU-PHE-NH2 / BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2

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Chemical information

Composition
Formula: C38H49N5O8 / Number of atoms: 100 / Formula weight: 703.824 / Formal charge: 0
Others

1zsr

BOC

R00

GLU

PHE

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ZSR / Model coordinates details: not provided / Subcomponent: BOC, R00, GLU, PHE, NH2
History
Create componentAug 13, 2008
Other modificationNov 17, 2010
Modify aromatic flagJun 4, 2011
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(N)C(NC(=O)C(NC(=O)C(NCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3
CACTVS 3.370CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1

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InChIKey

InChI 1.03MPMUDVMRFYJRLP-XDIGFQIYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
OpenEye OEToolkits 1.7.0(4S)-5-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 3 items

PDB-1fqx:
CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR

PDB-1zj7:
Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2

PDB-1zsr:
Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2

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