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- BIRD-PRD_000960: N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carbox... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000960
StatusStatus: REF ONLY
NameN-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide

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BIRD information

TypePolypeptide / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (zVEID) substrate (PDB)
  • Z-VEID-tetrafluorophenoxymethyl ketone (PDB)
  • benzyloxycarbonyl-VEID substrate possessing a 2,3,5,6-tetrafluorophenoxy leaving group (PDB)
Annotation
  • Function: Substrate analog/general of Caspase 6, EC: 3.4.22.59. Used for screening selective small molecule inhibitors of Caspase 6.EC: Substrate analog/general of Caspase 6, EC: 3.4.22.59. Used for screening selective small molecule inhibitors of Caspase 6. / Info source: PubMed: 23227217
FamilyZ-VEID-tetrafluorophenoxymethyl ketone

N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide

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Chemical information

Composition
Formula: C35H42F4N4O11 / Formula weight: 770.722
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(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)COc2c(F)c(F)cc(F)c2F)CC(=O)O)C(C)CC)CCC(=O)O)C(C)C
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](CC(O)=O)C(=O)COc2c(F)c(F)cc(F)c2F
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(CC(=O)O)C(=O)COc1c(c(cc(c1F)F)F)F)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COc2c(F)c(F)cc(F)c2F
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)COc1c(c(cc(c1F)F)F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C35H42F4N4O11/c1-5-18(4)30(34(51)41-23(14-26(47)48)24(44)16-53-31-27(38)20(36)13-21(37)28(31)39)42-32(49)22(11-12-25(45)46)40-33(50)29(17(2)3)43-35(52)54-15-19-9-7-6-8-10-19/h6-10,13,17-18,22-23,29-30H,5,11-12,14-16H2,1-4H3,(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,45,46)(H,47,48)/t18-,22+,23+,29-,30-/m0/s1

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InChIKey

InChI 1.03ROSKRCXAHPVVRB-ULSYJBFESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(benzyloxy)carbonyl]-L-valyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-L-isoleucinamide
OpenEye OEToolkits 1.7.6(4S)-5-[[(2S,3S)-3-methyl-1-[[(3R)-1-oxidanyl-1,4-bis(oxidanylidene)-5-[2,3,5,6-tetrakis(fluoranyl)phenoxy]pentan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

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PDB-4hva:
Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6

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