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- ChemComp-0ZB: N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0ZB
NameName: N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (3S)-4-(benzylamino)-3-[[(2S)-2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem)
  • (3S)-4-(benzylamino)-3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem)
  • 4-(benzylamino)-3-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem)
  • HMI-ASP-BNN (PubChem)
  • N-Benzyl-3-(2-hydroxycarbamoyl-4-methyl-pentanoylamino)-succinamic acid (PubChem)
Annotation
  • Function: non-substrate like malonic acid derived Inhibitor of human neutrophil collagenase, MATRIX METALLOPROTEINASE MMP-8, EC: 3.4.24.34EC: non-substrate like malonic acid derived Inhibitor of human neutrophil collagenase, MATRIX METALLOPROTEINASE MMP-8, EC: 3.4.24.34 / Info source: PubMed: 9655333
External info
FamilyMalonic acid derivative-Asp containing inhibitor

HONH-iBM-L-Asp-NHBn

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Chemical information

Composition
Formula: C18H25N3O6 / Number of atoms: 52 / Formula weight: 379.408 / Formal charge: 0
Others

1a86

HMI

ASP

ABN

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0ZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1A86 / Model coordinates details: not provided / Subcomponent: HMI, ASP, ABN
History
Create componentDec 15, 2008
Modify aromatic flagJun 4, 2011
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 10.04O=C(NO)C(C(=O)NC(C(=O)NCc1ccccc1)CC(=O)O)CC(C)C
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(O)=O)C(=O)NCc1ccccc1

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SMILES CANONICAL

CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(O)=O)C(=O)NCc1ccccc1

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InChI

InChI 1.03InChI=1S/C18H25N3O6/c1-11(2)8-13(17(25)21-27)16(24)20-14(9-15(22)23)18(26)19-10-12-6-4-3-5-7-12/h3-7,11,13-14,27H,8-10H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)/t13-,14-/m0/s1

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InChIKey

InChI 1.03JXOYCIWPPBHZCO-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine
OpenEye OEToolkits 1.6.1(3S)-3-[[(2S)-2-(hydroxycarbamoyl)-4-methyl-pentanoyl]amino]-4-oxo-4-(phenylmethylamino)butanoic acid

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PDB entries

Showing all 1 items

PDB-1a86:
MMP8 WITH MALONIC AND ASPARTIC ACID BASED INHIBITOR

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