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- BIRD-PRD_000231: N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymeth... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000231
StatusStatus: REF ONLY
NameN-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-2-oxo-5-phenylpentyl]-L-valinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C29H40N4O11 / Formula weight: 620.648
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(O)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CCCc1ccccc1)CC(=O)O)C(C)C)CCC(=O)O
CACTVS 3.370CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)CCCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCCc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41)

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InChIKey

InChI 1.03NHHJXCJHJPGPEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]-L-valinamide
OpenEye OEToolkits 1.7.6(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-7-phenyl-heptanoic acid

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PDB entries

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PDB-1rhk:
Crystal structure of the complex of caspase-3 with a phenyl-propyl-ketone inhibitor

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