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- BIRD-PRD_000937: N-[(2R)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000937
StatusStatus: REF ONLY
NameN-[(2R)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-valyl-L-prolyl-L-leucine

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: covalent inhibitor of Protein-glutamine gamma-glutamyltransferase 2, EC: 2.3.2.13EC: covalent inhibitor of Protein-glutamine gamma-glutamyltransferase 2, EC: 2.3.2.13 / Info source: DOI:10.2210/pdb3s3s/pdb
Source
  • synthetic construct (others), :
External info
FamilyGluten peptide based Michael-acceptor inhibitor

N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine / N-[(2R)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-valyl-L-prolyl-L-leucine / N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine

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Chemical information

Composition
Formula: C33H50N4O9 / Formula weight: 646.771
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)O)CC(C)C)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCCC(=O)OCC)C(C)C)CCC2
CACTVS 3.370CCOC(=O)CCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(O)=O
OpenEye OEToolkits 1.7.6CCOC(=O)CCCCC(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(O)=O
OpenEye OEToolkits 1.7.6CCOC(=O)CCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc2ccccc2

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InChI

InChI 1.03InChI=1S/C33H50N4O9/c1-6-45-27(38)17-11-10-15-24(35-33(44)46-20-23-13-8-7-9-14-23)29(39)36-28(22(4)5)31(41)37-18-12-16-26(37)30(40)34-25(32(42)43)19-21(2)3/h7-9,13-14,21-22,24-26,28H,6,10-12,15-20H2,1-5H3,(H,34,40)(H,35,44)(H,36,39)(H,42,43)/t24?,25-,26?,28?/m1/s1

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InChIKey

InChI 1.03PUARDKSZPBJGRL-DIFRRVJVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-valyl-L-prolyl-L-leucine
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-7-ethoxy-7-oxidanylidene-2-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3s3s:
Transglutaminase 2 in complex with a novel inhibitor

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