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- ChemComp-5PB: 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5PB
NameName: 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

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Chemical information

Composition
Formula: C23H18ClN3O3S / Number of atoms: 49 / Formula weight: 451.925 / Formal charge: 0
Others

3ad5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AD5
History
Create componentFeb 1, 2010
Modify aromatic flagJun 4, 2011
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

CACTVS 3.352Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.352Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C23H18ClN3O3S/c24-18-8-6-17(7-9-18)21(28)15-31-23-26-25-22(29)27(23)19-10-12-20(13-11-19)30-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,29)

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InChIKey

InChI 1.03FNMAMFARXSOJGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.13-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one

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PDB entries

Showing all 1 items

PDB-3ad5:
Crystal structure of Triazolone derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)

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