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- ChemComp-0IW: Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0IW
NameName: Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
Synonyms: APC-3316, bound form; 4-Methylpiperazine-1-carboxylic acid

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 1-Piperazinecarboxamide, 4-methyl-N-[(1S)-2-oxo-2-[[(1S)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl]amino]-1-(phenylmethyl)ethyl]-(9CI) (Scifinder)
  • 4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-(S)-3-benzenesulfonyl-1-phenethyl-allylcarbamoyl)-2-phenyl-ethyl]-amide (PubChem)
  • 4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl]carbamoyl)-2-phenylethyl]amide (PubChem)
  • 4-methyl-N-((S)-1-oxo-3-phenyl-1-((S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)propan-2-yl)piperazine-1-carboxamide (PubChem)
  • APC 3316 (Scifinder)
  • K 11777 (Scifinder)
  • K 777 (Scifinder)
  • N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem)
Annotation
  • Function: inhibitor of Cathepsin V, EC: 3.4.22.43EC: inhibitor of Cathepsin V, EC: 3.4.22.43 / Info source: PubMed: 11027133
  • Function: inhibitor of Cathepsin B-like peptidase (C01 family), EC: 3.4.22.1EC: inhibitor of Cathepsin B-like peptidase (C01 family), EC: 3.4.22.1 / Info source: PubMed: 21832058
External info
Familyvinyl sulfone containing inhibitor, APC 3316

MePip-Phe-HphVSPh

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Chemical information

Composition
Formula: C32H40N4O4S / Number of atoms: 81 / Formula weight: 576.749 / Formal charge: 0
Others

1fh0

ODS

PHE

NFP

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0IW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FH0 / Model coordinates details: not provided / Subcomponent: ODS, PHE, NFP
History
Create componentSep 14, 2008
Other modificationOct 3, 2011
Other modificationOct 19, 2011
Modify synonymsJun 5, 2020
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(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4
CACTVS 3.370CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.2CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.2CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1

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InChIKey

InChI 1.03VZSXPUDQSLKVIR-JDXGNMNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.24-methyl-N-[1-oxidanylidene-3-phenyl-1-[[1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide

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PDB entries

Showing all 4 items

PDB-1fh0:
CRYSTAL STRUCTURE OF HUMAN CATHEPSIN V COMPLEXED WITH AN IRREVERSIBLE VINYL SULFONE INHIBITOR

PDB-3s3r:
Structure of cathepsin B1 from Schistosoma mansoni in complex with K11777 inhibitor

PDB-8he9:
Crystal structure of CTSB in complex with K777

PDB-8hfv:
Crystal structure of CTSL in complex with K777

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