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- ChemComp-0DY: N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpent... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0DY
NameName: N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-aspartamide
Synonyms: HONH-iBM-Asn-NHBn(m-NH2)

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2S)-N-[(2S)-4-amino-1-[(3-aminophenyl)methylamino]-1,4-dioxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem)
  • AC1NRBPK (PubChem)
  • HMI-ASN-BNN (PubChem)
  • HONH-iBM-Asn-NHBn(m-NH2) (PDB)
  • N*1*-(3-Amino-benzyl)-2-(2-hydroxycarbamoyl-4-methyl-pentanoylamino)-succinamide (ChEBI)
  • N-[4-amino-1-[(3-aminophenyl)methylamino]-1,4-dioxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (ChEBI)
  • N~1~-(3-Aminobenzyl)-N~2~-[(2r)-2-(Hydroxycarbamoyl)-4-Methylpentanoyl]-L-Aspartamide (PubChem)
Annotation
  • Function: nonsubstrate-like binding, malonic acid derived inhibitor of human neutrophil collagenase (MMP-8), EC: 3.4.24.34EC: nonsubstrate-like binding, malonic acid derived inhibitor of human neutrophil collagenase (MMP-8), EC: 3.4.24.34 / Info source: PubMed: 9655333
External info
FamilyMalonic acid derivative-Asn containing inhibitor

HONH-iBM-L-Asn-NHBn(m-NH2)

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Chemical information

Composition
Formula: C18H27N5O5 / Number of atoms: 55 / Formula weight: 393.437 / Formal charge: 0
Others

1a85

HMI

ASN

DBP

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0DY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1A85 / Model coordinates details: not provided / Subcomponent: HMI, ASN, DBP
History
Create componentNov 7, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 10.04O=C(NO)C(C(=O)NC(C(=O)NCc1cc(N)ccc1)CC(=O)N)CC(C)C
CACTVS 3.352CC(C)C[CH](C(=O)NO)C(=O)N[CH](CC(N)=O)C(=O)NCc1cccc(N)c1

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SMILES CANONICAL

CACTVS 3.352CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(N)=O)C(=O)NCc1cccc(N)c1

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InChI

InChI 1.03InChI=1S/C18H27N5O5/c1-10(2)6-13(17(26)23-28)16(25)22-14(8-15(20)24)18(27)21-9-11-4-3-5-12(19)7-11/h3-5,7,10,13-14,28H,6,8-9,19H2,1-2H3,(H2,20,24)(H,21,27)(H,22,25)(H,23,26)/t13-,14-/m0/s1

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InChIKey

InChI 1.03LYVDOPZAZLWTSE-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-aspartamide
OpenEye OEToolkits 1.6.1(2S)-N-[(2S)-4-amino-1-[(3-aminophenyl)methylamino]-1,4-dioxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

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PDB entries

Showing all 1 items

PDB-1a85:
MMP8 WITH MALONIC AND ASPARAGINE BASED INHIBITOR

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