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- BIRD-PRD_000415: Amastatin -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000415
StatusStatus: REF ONLY
NameAmastatin

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition
Source
  • Streptomyces sp. ME98-M3 (bacteria), :

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Chemical information

Composition
Formula: C21H38N4O8 / Formula weight: 474.548
OthersType: peptide-like
History
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 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)C(C)C)C(O)C(N)CC(C)C
CACTVS 3.370CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N

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InChI

InChI 1.03InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)

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InChIKey

InChI 1.03QFAADIRHLBXJJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-5-methyl-2-oxidanyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid

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PDB entries

Showing all 5 items

PDB-1bll:
X-RAY CRYSTALLOGRAPHIC DETERMINATION OF THE STRUCTURE OF BOVINE LENS LEUCINE AMINOPEPTIDASE COMPLEXED WITH AMASTATIN: FORMULATION OF A CATALYTIC MECHANISM FEATURING A GEM-DIOLATE TRANSITION STATE

PDB-1y0y:
Crystal structure of tetrahedral aminopeptidase from P. horikoshii in complex with amastatin

PDB-4fyt:
Human aminopeptidase N (CD13) in complex with amastatin

PDB-4kx8:
Crystal structure of human aminopeptidase A complexed with amastatin

PDB-4q4i:
Crystal structure of E.coli aminopeptidase N in complex with amastatin

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