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- ChemComp-VJE: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJE
NameName: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide

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Chemical information

Composition
Formula: C20H17ClN4O2S / Number of atoms: 45 / Formula weight: 412.893 / Formal charge: 0
Others

7ojq

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OJQ
History
Create componentMay 19, 2021
Initial releaseOct 13, 2021
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 3.385Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl

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SMILES CANONICAL

CACTVS 3.385Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl

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InChI

InChI 1.03InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3

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InChIKey

InChI 1.03ZOCHVZHQWHVDHH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ojq:
Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7

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