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- ChemComp-3TL: benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TL
NameName: benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
Synonyms: TL-3, C2 symmetric inhibitor

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-N-(4-((2S)-2-((2S)-2-((phenylmethoxy)carbonylamino)propanoylamino)-3-methylbutanoylamino)(1S,4S,2R,3R)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-((2S)-2-((phenylmethoxy)carbonylamino)propanoylamino)-3-methylbutanamide (ChemIDplus)
  • (2S)-N-[4-((2S)-2-{(2S)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanoylamino)(1S,4S,2R,3R)-2,3-dihydroxy-5-phenyl-1-benzylpentyl]-2-{(2S)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide (ChemDB)
  • TL 3 (peptide) (SciFinder)
  • TL-3 (PDB)
  • TL-3-903 (PDB)
  • [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE DIMER (PDB)
  • benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino) propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem)
Annotation
  • Function: Inhibitor of protease retropepsin,EC: 3.4.23.16 / Info source: PubMed: 16403521
  • Function: Inhibitor of feline immunodeficiency virus protease,EC: 3.4.23.16 / Info source: PubMed: 10651036
External info
FamilyTL-3-093 C2 symmetric inhibitor

N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1R)-1-benzyl-2-oxoethyl]-L-valinamide

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Chemical information

Composition
Formula: C50H64N6O10 / Number of atoms: 130 / Formula weight: 909.077 / Formal charge: 0
Others

3kfp

PHQ

ALA

VAL

PHL

PHL

VAL

ALA

PHQ

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3TL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KFP / Model coordinates details: not provided / Subcomponent: PHQ, ALA, VAL, PHL, PHL, VAL, ALA, PHQ
History
Create componentMar 26, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C
CACTVS 3.370CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1

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InChIKey

InChI 1.03BJJPNOGMLLUCER-KUTQPOQPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [(5S,8S,11S,12R,13R,14S,17S,20S)-11,14-dibenzyl-12,13-dihydroxy-5-methyl-3,6,9,16,19-pentaoxo-1-phenyl-8,17-di(propan-2-yl)-2-oxa-4,7,10,15,18-pentaazahenicosan-20-yl]carbamate (non-preferred name)
OpenEye OEToolkits 1.7.0phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate

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