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- BIRD-PRD_000553: APSTATIN -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000553
StatusStatus: REF ONLY
NameAPSTATIN

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition
Source
  • synthetic (others), :

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Chemical information

Composition
Formula: C23H33N5O5 / Formula weight: 459.539
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(N1C(C(=O)NC(C(=O)N)C)CCC1)C3N(C(=O)C(O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370C[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)[CH](O)[CH](N)Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.7.6CC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(Cc3ccccc3)N)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](O)[C@H](N)Cc3ccccc3)C(N)=O
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](Cc3ccccc3)N)O

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InChI

InChI 1.03InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)

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InChIKey

InChI 1.03YVUUZAPYLPWFHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-prolyl-L-prolyl-L-alaninamide
OpenEye OEToolkits 1.7.6(2S)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-1-[(2S)-1-[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]pyrrolidin-2-yl]carbonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 4 items

PDB-1n51:
Aminopeptidase P in complex with the inhibitor apstatin

PDB-4s2t:
Crystal structure of X-prolyl aminopeptidase from Caenorhabditis elegans: a cytosolic enzyme with a di-nuclear active site

PDB-5jr6:
The Xray Crystal Structure of P. falciparum Aminopeptidase P in Complex With Apstatin

PDB-6a9u:
Crystal strcture of Icp55 from Saccharomyces cerevisiae bound to apstatin inhibitor

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