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- ChemComp-EEC: N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-g... -

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Basic information

EntryDatabase: PDB chemical components / ID: EEC
NameName: N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-[3-(3-Phenylisoxazol-5-Yl)propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide (PubChem)
Annotation
  • Function: inhibitor of Macrophage metalloelastase, EC: 3.4.24.65EC: inhibitor of Macrophage metalloelastase, EC: 3.4.24.65 / Info source: PubMed: 20817735
External info
Familynon-phosphinic, non-zinc-binding metalloproteinase inhibitor

N-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N~2~-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-GLUTAMINYL-L-ALPHA-GLUTAMINE / N-[3-(3-PHENYLISOXAZOL-5-YL)PROPANOYL]-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE ...N-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N~2~-{3-[4-(4-PHENYLTHIOPHEN-2-YL)PHENYL]PROPANOYL}-L-GLUTAMINYL-L-ALPHA-GLUTAMINE / N-[3-(3-PHENYLISOXAZOL-5-YL)PROPANOYL]-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N-{3-[3-(3'-CHLOROBIPHENYL-4-YL)ISOXAZOL-5-YL]PROPANOYL}-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE / N-(3-BIPHENYL-4-YLPROPANOYL)-L-ALPHA-GLUTAMYL-L-ALPHA-GLUTAMYL-AMIDE

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Chemical information

Composition
Formula: C22H26N4O8 / Number of atoms: 60 / Formula weight: 474.464 / Formal charge: 0
Others

3lir

0YE

GLU

GLU

NH2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LIR / Subcomponent: 0YE, GLU, GLU, NH2
History
Create componentMar 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listSep 13, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1

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InChIKey

InChI 1.03LIIRZRQVACDFBI-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
OpenEye OEToolkits 1.7.6(4S)-5-azanyl-5-oxidanylidene-4-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]pentanoyl]amino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3lir:
Human MMP12 in complex with non-zinc chelating inhibitor

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