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- ChemComp-8S9: 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8S9
NameName: 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid

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Chemical information

Composition
Formula: C22H13Cl2NO3 / Number of atoms: 41 / Formula weight: 410.25 / Formal charge: 0
Others

5mwa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8S9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MWA
History
Create componentJan 18, 2017
Initial releaseFeb 28, 2018
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 3.385OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C22H13Cl2NO3/c23-17-10-9-14(12-18(17)24)19-20(13-5-2-1-3-6-13)28-21(25-19)15-7-4-8-16(11-15)22(26)27/h1-12H,(H,26,27)

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InChIKey

InChI 1.03PQUPXYCKNHJSHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5mwa:
human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid

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