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- ChemComp-VS4: 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: VS4
NameName: 3-[[N-[4-methyl-piperazinyl]carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid benzyloxy-amide

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Chemical information

Composition
Formula: C33H43N5O5S / Number of atoms: 87 / Formula weight: 621.79 / Formal charge: 0
Others

1f2c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VS4 / Model coordinates PDB-ID: 1F2C
History
Create componentJun 9, 2000
Modify descriptorJun 4, 2011
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 10.04O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)NOCc2ccccc2)CCc3ccccc3)Cc4ccccc4
CACTVS 3.341CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)NOCc4ccccc4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)NOCc4ccccc4
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)NOCc4ccccc4

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InChI

InChI 1.03InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1

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InChIKey

InChI 1.03PPIYQXGSPPWVLJ-CONSDPRKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-3-[(benzyloxy)sulfamoyl]-1-(2-phenylethyl)propyl]-Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.04-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethoxysulfamoyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide

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PDB entries

Showing all 2 items

PDB-1f2c:
CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)

PDB-5ogr:
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor

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