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- ChemComp-Y3A: N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3A
NameName: N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide
Synonyms: Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • The chlorormethyl ketone inhibitor linked to the protein through two covalent bonds with the active site serine and histidine
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: inhibitor of oligopeptidase from Pyrococcus horikoshii (PhAAP), EC: 3.4.19.1EC: inhibitor of oligopeptidase from Pyrococcus horikoshii (PhAAP), EC: 3.4.19.1 / Info source: PubMed: 23632025
FamilyGFG-based-chloromethylketone

BENZYLOXYCARBONYL-GLYCYL-PHENYLALANYL-METHYLENYLGLYCYL DERIVATIVE / Z-GLY-GLY-PHE-CHLOROMETHYL KETONE (BOUND FORM)

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Chemical information

Composition
Formula: C22H26ClN3O5 / Number of atoms: 57 / Formula weight: 447.912 / Formal charge: 0
Others

4hxf

PHQ

GLY

GLY

HPH

0QE

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HXF / Subcomponent: PHQ, GLY, GLY, HPH, 0QE
History
Create componentJan 28, 2013
Initial releaseMay 8, 2013
Other modificationSep 28, 2014
Modify synonymsMar 1, 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 12.01ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2
CACTVS 3.385O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1

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InChIKey

InChI 1.03WLEADEPGUSFGIL-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide
OpenEye OEToolkits 1.7.6(phenylmethyl) N-[2-[[2-[[(2S,3R)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamate

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PDB entries

Showing all 3 items

PDB-4hxf:
Acylaminoacyl peptidase in complex with Z-Gly-Gly-Phe-chloromethyl ketone

PDB-4re5:
Acylaminoacyl peptidase complexed with a chloromethylketone inhibitor

PDB-4re6:
Acylaminoacyl peptidase complexed with a chloromethylketone inhibitor

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