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- ChemComp-2Z0: N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Z0
NameName: N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)
Synonyms: dansyl-Glu-Gly-Arg-chloromethyl-ketone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4S)-5-[[2-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoic acid (PubChem)
  • (S)-4-({[(S)-1-(2-Chloro-acetyl)-4-guanidino-butylcarbamoyl]-methyl}-carbamoyl)-4-(5-dimethylamino-naphthalene-1-sulfonylamino)-butyric acid (PubChem)
  • 1,5-Dansyl-L-glutamylglycyl-L-arginine chloromethyl ketone (PubChem)
  • 5-Dimethylaminonaphthalene-1-sulfonylglutamyl-glycyl-arginine chloromethyl ketone (PubChem)
  • Dansyl-Glu-Gly-Arg-Chloromethylketone (PubChem)
  • Dansyl-ggack (PubChem)
  • Dansyl-glu-gly-arg-chloromethyl ketone (PubChem)
  • Degr-CK (PubChem)
  • Dggacmk (PubChem)
  • EGRck (PubChem)
  • Glycinamide, N-((5-(dimethylamino)-1-naphthalenyl)sulfonyl)-L-alpha-glutamyl-N-(4-((aminoiminomethyl)amino)-1-(chloroacetyl)butyl)-, (S)- (PubChem)
  • dansylglutamyl-glycyl-arginine chloromethyl ketone (PubChem)
Annotation
  • Function: Inhibitor of single chain tissue type plasminogen activator, EC: 3.4.21.68EC: Inhibitor of single chain tissue type plasminogen activator, EC: 3.4.21.68 / Info source: PubMed: 9305622
  • Application: Fluorescent Dye / Info source: MESH
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: C26H37ClN7O7S / Number of atoms: 79 / Formula weight: 627.133 / Formal charge: 1
Others

1bda

DSY

GLU

GLY

AR7

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2Z0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1bda / Model coordinates details: not provided / Subcomponent: DSY, GLU, GLY, AR7, 0QE
History
Create componentAug 28, 2008
Other modificationJan 18, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsJun 5, 2020
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)c2ccc1c(cccc1N(C)C)c2)CCC(=O)O)CCCNC(=[NH2+])\\N
CACTVS 3.385CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CCl
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1ccc(c2)S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cccc2cc(ccc12)[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CCl
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1ccc(c2)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C26H36ClN7O7S/c1-34(2)21-7-3-5-16-13-17(8-9-18(16)21)42(40,41)33-20(10-11-24(37)38)25(39)31-15-23(36)32-19(22(35)14-27)6-4-12-30-26(28)29/h3,5,7-9,13,19-20,33H,4,6,10-12,14-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/p+1/t19-,20-/m0/s1

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InChIKey

InChI 1.03VKQAIOBCWDJDIP-PMACEKPBSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1bda:
CATALYTIC DOMAIN OF HUMAN SINGLE CHAIN TISSUE PLASMINOGEN ACTIVATOR IN COMPLEX WITH DANSYL-EGR-CMK (DANSYL-GLU-GLY-ARG CHLOROMETHYL KETONE)

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