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- ChemComp-7W9: 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7W9
NameName: 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid

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Chemical information

Composition
Formula: C24H20N2O5 / Number of atoms: 51 / Formula weight: 416.426 / Formal charge: 0
Others

5wzs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7W9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WZS
History
Create componentJan 31, 2017
Initial releaseJan 24, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
OpenEye OEToolkits 2.0.6Cc1c(c2c(n1Cc3cccc4c3cccc4)cccc2OCC(=O)O)C(=O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
OpenEye OEToolkits 2.0.6Cc1c(c2c(n1Cc3cccc4c3cccc4)cccc2OCC(=O)O)C(=O)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H20N2O5/c1-14-21(23(29)24(25)30)22-18(10-5-11-19(22)31-13-20(27)28)26(14)12-16-8-4-7-15-6-2-3-9-17(15)16/h2-11H,12-13H2,1H3,(H2,25,30)(H,27,28)

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InChIKey

InChI 1.03OCZWKLXXLNWSDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid

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PDB entries

Showing all 1 items

PDB-5wzs:
Crystal structure of human secreted phospholipase A2 group IIE with Compound 8

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