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- ChemComp-VS2: 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: VS2
NameName: 3-[N-[benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene

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Chemical information

Composition
Formula: C35H38N2O5S / Number of atoms: 81 / Formula weight: 598.752 / Formal charge: 0
Others

1f2a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VS2 / Model coordinates PDB-ID: 1F2A
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=S(=O)(Cc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
CACTVS 3.341O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.341O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1

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InChIKey

InChI 1.03VXIINIMESJGNGI-LQJZCPKCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0phenylmethyl N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-1f2a:
CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II)

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