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- BIRD-PRD_000293: INHIBITOR AC-ESMD-CHO -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000293
StatusStatus: REF ONLY
NameINHIBITOR AC-ESMD-CHO

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (4S)-4-acetamido-5-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem)
  • AC-ESMD-CHO (PDB)
  • L-Methioninamide, N-acetyl-L-alpha-glutamyl-L-seryl-N-[(1S)-2-carboxy-1-formylethyl]- (Scifinder)
Annotation
External info
Familyaspartate aldehyde containing tetrapeptide inhibitors

N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-aspartic aldehyde / N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide / N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(1R)-2-carboxy-1-formylethyl]-L-leucinamide ...N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-aspartic aldehyde / N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide / N-acetyl-L-alpha-aspartyl-L-asparaginyl-N-[(1R)-2-carboxy-1-formylethyl]-L-leucinamide / AC-DQMD-CHO / INHIBITOR AC-ESMD-CHO / N-acetyl-L-isoleucyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-prolinamide / N-(2-oxoethyl)-L-isoleucyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-L-threoninamide / N-acetyl-L-valyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-isoleucinamide

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Chemical information

Composition
Formula: C19H32N4O10S / Formula weight: 508.543
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(CC(=O)O)CO)CCSC)C(NC(=O)C(NC(=O)C)CCC(=O)O)CO
CACTVS 3.370CSCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)CO

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H32N4O10S/c1-10(26)20-12(3-4-15(27)28)18(32)23-14(9-25)19(33)22-13(5-6-34-2)17(31)21-11(8-24)7-16(29)30/h11-14,24-25H,3-9H2,1-2H3,(H,20,26)(H,21,31)(H,22,33)(H,23,32)(H,27,28)(H,29,30)

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InChIKey

InChI 1.03OEYXBNAGDWPJAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-alpha-glutamyl-L-seryl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-methioninamide
OpenEye OEToolkits 1.7.6(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-2qlb:
Crystal Structure of caspase-7 with inhibitor AC-ESMD-CHO

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