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- ChemComp-VSC: N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENYL-PENTANE-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSC
NameName: N-[N'-benzyloxycarbonyl-phenylalaninyl]-3-amino-5-phenyl-pentane-1-sulfonic acid phenyl ester
Synonyms: WRR-204

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Chemical information

Composition
Formula: C34H36N2O6S / Number of atoms: 79 / Formula weight: 600.724 / Formal charge: 0
Others

1ewo

PHQ

PHE

2PS

Type: peptide-like / PDB classification: HETAIN / Three letter code: VSC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1EWO / Subcomponent: PHQ, PHE, 2PS
History
Create componentMay 3, 2000
Modify subcomponent listMar 23, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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=S(=O)(Oc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
CACTVS 3.370O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

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SMILES CANONICAL

CACTVS 3.370O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4

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InChI

InChI 1.03InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1

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InChIKey

InChI 1.03SUGQHICXCRBQOI-CDZUIXILSA-N

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SYSTEMATIC NAME

ACDLabs 12.01phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
OpenEye OEToolkits 1.7.0phenyl (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonate

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PDB entries

Showing all 1 items

PDB-1ewo:
THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-204

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