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- ChemComp-0GE: N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GE
NameName: N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide
Synonyms: 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE (PDB)
  • 1,5-Dansyl-L-glutamylglycyl-L-arginine chloromethyl ketone (PubChem, ChemSpider)
  • 5-DNS-GGACK, 2HCl (InhibitorSourceBook)
  • 5-Dimethylaminoaphthalene-1-sulfonylglutamyl-glycyl-arginine chloromethyl ketone (PubChem)
  • Dansyl-Glu-Gly-Arg-Chloromethylketone (PubChem)
  • Dansyl-Glu-Gly-Arg-Chloromethylketoneechloromethyl ketone (ChemSpider)
  • Dansyl-ggack (PubChem, ChemSpider)
  • Dansyl-glu-gly-arg-chloromethyl ketone (PubChem)
  • Dansyl-glu-gly-arg-chloromethyl ketonechloromethyl ketone (ChemSpider)
  • Degr-CK (PubChem)
  • Dggacmk (PubChem)
  • EGRck (PubChem)
  • Glycinamide, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-L-alpha-glutamyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-chloroacetyl)butyl]- (Scifinder)
  • dansylglutamyl-glycyl-arginine chloromethyl ketone (PubChem)
  • dansylglutamyl-glycyl-arginine chloromethyl ketone ketone (ChemSpider)
Annotation
  • Function: inactivates bovine factor Xa / Info source: PubChem
  • Application: fluorescent dye / Info source: PubChem
  • Function: Irreversible inhibitor of uPA, Factor Xa, and urokinase, Directly monitors interactions of labeled enzyme through fluorophore. / Info source: InhibitorSourceBook
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: C26H38ClN7O7S / Number of atoms: 80 / Formula weight: 628.141 / Formal charge: 0
Others

1cvw

ANS

GLU

GLY

AR7

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0GE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CVW / Model coordinates details: not provided / Subcomponent: ANS, GLU, GLY, AR7, 0QE
History
Create componentSep 14, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationAug 6, 2011
Other modificationSep 27, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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)C(NS(=O)(=O)c2cccc1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=N)[CH](O)CCl
OpenEye OEToolkits 1.7.2CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(CCl)O

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SMILES CANONICAL

CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl
OpenEye OEToolkits 1.7.2[H]/N=C(\\N)/NCCCC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C

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InChI

InChI 1.03InChI=1S/C26H38ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,21,33,35H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-,21+/m0/s1

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InChIKey

InChI 1.03AKFRXQNHCCSRJN-IRFCIJBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide
OpenEye OEToolkits 1.7.25-[[2-[(6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl)amino]-2-oxidanylidene-ethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 3 items

PDB-1cvw:
Crystal structure of active site-inhibited human coagulation factor VIIA (DES-GLA)

PDB-3th3:
Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+

PDB-3th4:
Mg2+ Is Required for Optimal Folding of the Gamma-Carboxyglutamic Acid (Gla) Domains of Vitamin K-Dependent Clotting Factors At Physiological Ca2+

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