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- ChemComp-0D6: N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0D6
NameName: N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide
Synonyms: APC3328

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 1-Piperazinecarboxamide, N-[(1R)-3-methyl-1-[[[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl]amino]carbonyl]butyl]-(9CI) (Scifinder)
  • 1-Piperazinecarboxamide, N-[3-methyl-1-[[[1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl]amino]carbonyl]butyl]-, [R-[R*,S*-(E)]]- (Scifinder)
  • APC 3328 (Scifinder)
  • APC3328 (PDB)
Annotation
  • Function: Inhibitor of Cathepsin K, EC: 3.4.22.38EC: Inhibitor of Cathepsin K, EC: 3.4.22.38 / Info source: PubMed: 9033587
External info
Familyvinyl sulfone containing inhibitor APC3328

N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide

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Chemical information

Composition
Formula: C28H40N4O4S / Number of atoms: 77 / Formula weight: 528.707 / Formal charge: 0
Others

1mem

BZP

LEU

NFP

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0D6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1MEM / Model coordinates details: not provided / Subcomponent: BZP, LEU, NFP
History
Create componentNov 7, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCNCC3
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCNCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3

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InChI

InChI 1.03InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1

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InChIKey

InChI 1.03GZQYXFWTRHRNKT-AHWVRZQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.7.0N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]pentan-2-yl]piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-1mem:
Crystal structure of Cathepsin K complexed with a potent vinyl sulfone inhibitor

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