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- ChemComp-0ZN: N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZN
NameName: N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-2-[[(2S)-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4- phenyl-butanoic acid (ChemSpider)
  • 1-CLT (PubChem)
  • 1-CLT07-2 (ChemSpider)
  • L-Tryptophan, N-(1-carboxy-3-phenylpropyl)-L-leucyl-(9CI) (Scifinder)
  • L-Tryptophan, N-(N-(1-carboxy-3-phenylpropyl)-L-leucyl)- (PubChem)
  • L-Tryptophan, N-[N-(1-carboxy-3-phenylpropyl)-L-leucyl]- (Scifinder)
  • N-(1-Carboxy-3-phenylpropyl)-L-leucyl-L-tryptophan (PubChem)
  • N-(1-Carboxy-3-phenylpropyl)leucyltryptophan (PubChem)
Annotation
  • Function: Inhibitor of THERMOLYSIN, EC: 3.4.24.27EC: Inhibitor of THERMOLYSIN, EC: 3.4.24.27 / Info source: PubMed: 6395881
External info
FamilyN-carboxymethyl dipeptide inhibitors

N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan / N-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan

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Chemical information

Composition
Formula: C27H33N3O5 / Number of atoms: 68 / Formula weight: 479.568 / Formal charge: 0
Others

1tmn

CLT

LEU

TRP

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TMN / Model coordinates details: not provided / Subcomponent: CLT, LEU, TRP
History
Create componentAug 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)CCc3ccccc3
CACTVS 3.341CC(C)C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H33N3O5/c1-17(2)14-23(29-22(26(32)33)13-12-18-8-4-3-5-9-18)25(31)30-24(27(34)35)15-19-16-28-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,28-29H,12-15H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1

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InChIKey

InChI 1.03PAPCSVADGJFRFM-HJOGWXRNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-phenyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-1tmn:
Binding of n-carboxymethyl dipeptide inhibitors to thermolysin determined by x-ray crystallography. a novel class of transition-state analogues for zinc peptidases

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