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- ChemComp-621: N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-seri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 621
NameName: N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Ac-GSL-AOMK (PDB)
  • N-Acetylglycyl-N-[(3s)-1-Hydroxy-5-Methyl-2-Oxohexan-3-Yl]-L-Serinamide - (PubChem)
  • acyl-Gly-Ser-Leu-acyloxymethyl ketone (PDB)
Annotation
  • Function: TcdB Cysteine protease domain inhibitor, EC: 2.4.1.-EC: TcdB Cysteine protease domain inhibitor, EC: 2.4.1.- / Info source: PubMed: 21095570
  • Function: TcdB Cysteine protease domain inhibitor, EC: 2.4.1.-EC: TcdB Cysteine protease domain inhibitor, EC: 2.4.1.- / Info source: DOI:10.3389/fcimb.2012.00028
External info
FamilyAc-GSL-AOMK

N-ACETYLGLYCYL-N-[(3S)-1-HYDROXY-5-METHYL-2-OXOHEXAN-3-YL]-L-SERINAMIDE

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Chemical information

Composition
Formula: C14H25N3O6 / Number of atoms: 48 / Formula weight: 331.365 / Formal charge: 0
Others

3pa8

ACE

GLY

SER

LEX

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 621 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PA8 / Subcomponent: ACE, GLY, SER, LEX
History
Create componentDec 2, 2010
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 12.01O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)CO)NC(=O)C(CO)NC(=O)CNC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)C

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InChI

InChI 1.03InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1

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InChIKey

InChI 1.03XARLKHLSACMNTN-QWRGUYRKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
OpenEye OEToolkits 1.7.0(2S)-2-(2-acetamidoethanoylamino)-3-hydroxy-N-[(3S)-1-hydroxy-5-methyl-2-oxo-hexan-3-yl]propanamide

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PDB entries

Showing all 1 items

PDB-3pa8:
Structure of the C. difficile TcdB cysteine protease domain in complex with a peptide inhibitor

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