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- ChemComp-BBL: N-[(BENZYLOXY)CARBONYL]-L-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: BBL
NameName: N-[(benzyloxy)carbonyl]-L-alanine / Synonyms: N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

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Chemical information

Composition
Formula: C11H13NO4 / Number of atoms: 29 / Formula weight: 223.225 / Formal charge: 0
Others

2cxv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBL / Model coordinates PDB-ID: 2CXV
History
Create componentJul 7, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C(NC(=O)OCc1ccccc1)C
CACTVS 3.341C[CH](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)OCc1ccccc1

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SMILES CANONICAL

CACTVS 3.341C[C@H](NC(=O)OCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)OCc1ccccc1

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InChI

InChI 1.03InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

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InChIKey

InChI 1.03TYRGLVWXHJRKMT-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(benzyloxy)carbonyl]-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-phenylmethoxycarbonylaminopropanoic acid

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PDB entries

Showing all 6 items

PDB-1esb:
DIRECT STRUCTURE OBSERVATION OF AN ACYL-ENZYME INTERMEDIATE IN THE HYDROLYSIS OF AN ESTER SUBSTRATE BY ELASTASE

PDB-2a4o:
Dual modes of modification of Hepatitis A virus 3C protease by a serine derived beta-lactone: selective crytstallization and high resolution structure of the His102 adduct

PDB-2cxv:
Dual Modes of Modification of Hepatitis A Virus 3C Protease by a Serine-Derived betaLactone: Selective Crystallization and High-resolution Structure of the His-102 Adduct

PDB-2h6m:
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors

PDB-2h9h:
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors

PDB-2hal:
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors

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