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- ChemComp-0GJ: L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GJ
NameName: L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • GGACK (PubChem, ChemSpider)
  • Glu-gly-arg-chloromethane (PubChem, ChemSpider)
  • Glutamyl-glycyl-arginine chloromethyl ketone (PubChem)
  • Glycinamide, L-alph-glutamyl-N-(4-((aminoiminomethyl)amino)-1-(chloroacetyl)butyl)-, (S)- (PubChem)
Annotation
  • Function: Urinary Plasminogen Activator/antagonists & inhibitor / Info source: MESH
  • Function: Inhibitor of ricinus communis cysteine endopeptidase / Info source: DOI:10.2210/pdb1s4v/pdb
  • Function: Inhibitor of urokinase-type plasminogen activator / Info source: PubMed: 8591045
External info
FamilyEGR-chloromethylketone inhibitor

dansyl-Glu-Gly-Arg chloromethyl ketone / GLU-GLY-ARG-CHLOROMETHYL KETONE / dansylglutamyl-glycyl-arginine chloromethyl ketone

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Chemical information

Composition
Formula: C14H28ClN6O5 / Number of atoms: 54 / Formula weight: 395.862 / Formal charge: 1
Others

1a5i

GLU

GLY

AR7

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0GJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1A5I / Model coordinates details: not provided / Subcomponent: GLU, GLY, AR7, 0QE
History
Create componentOct 8, 2008
Other modificationSep 27, 2010
Modify descriptorJun 4, 2011
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(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O
CACTVS 3.370N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
OpenEye OEToolkits 1.7.0C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.0C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1

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InChIKey

InChI 1.03XELWNHKFCNMWQO-LPEHRKFASA-O

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SYSTEMATIC NAME

ACDLabs 12.01L-alpha-glutamyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]glycinamide
OpenEye OEToolkits 1.7.0[azanyl-[[(4S,5S)-4-[2-[[(2S)-2-azanyl-5-hydroxy-5-oxo-pentanoyl]amino]ethanoylamino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]azanium

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