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- BIRD-PRD_000977: 1-acetyl-L-prolyl-L-threonyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-(4-h... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000977
StatusStatus: REF ONLY
Name1-acetyl-L-prolyl-L-threonyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-L-serinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • Ac-PTSY-chloromethylketone (PDB)
Annotation
  • Function: inhibitor of Granzyme H, EC: 3.4.21.-EC: inhibitor of Granzyme H, EC: 3.4.21.- / Info source: PubMed: 22156497
FamilyPTSY-chloromethylketone inhibitors

1-acetyl-L-prolyl-L-threonyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-L-serinamide

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Chemical information

Composition
Formula: C24H35ClN4O8 / Formula weight: 543.01
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(C(=O)NC(Cc1ccc(O)cc1)C(O)CCl)CO)C(O)C)C2N(C(=O)C)CCC2
CACTVS 3.370C[CH](O)[CH](NC(=O)[CH]1CCCN1C(C)=O)C(=O)N[CH](CO)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(C(C(=O)NC(CO)C(=O)NC(Cc1ccc(cc1)O)C(CCl)O)NC(=O)C2CCCN2C(=O)C)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)CCl
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)O)C(CCl)O)NC(=O)[C@@H]2CCCN2C(=O)C)O

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InChI

InChI 1.03InChI=1S/C24H35ClN4O8/c1-13(31)21(28-23(36)19-4-3-9-29(19)14(2)32)24(37)27-18(12-30)22(35)26-17(20(34)11-25)10-15-5-7-16(33)8-6-15/h5-8,13,17-21,30-31,33-34H,3-4,9-12H2,1-2H3,(H,26,35)(H,27,37)(H,28,36)/t13-,17-,18+,19+,20-,21?/m1/s1

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InChIKey

InChI 1.03BYWBECIWEKHQQY-UOUUSRAISA-N

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SYSTEMATIC NAME

ACDLabs 12.011-acetyl-L-prolyl-L-threonyl-N-[(2R,3S)-4-chloro-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-L-serinamide
OpenEye OEToolkits 1.7.6(2S)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-4-chloranyl-1-(4-hydroxyphenyl)-3-oxidanyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-1-ethanoyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3tju:
Crystal structure of human granzyme H with an inhibitor

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