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- ChemComp-8JL: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8JL
NameName: 4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid

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Chemical information

Composition
Formula: C18H14FNO5S / Number of atoms: 40 / Formula weight: 375.371 / Formal charge: 0
Others

5y0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8JL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y0G
History
Create componentJul 19, 2017
Initial releaseJun 6, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cc(ccc3F)C(O)=O
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cc(ccc3F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cc(ccc3F)C(O)=O
OpenEye OEToolkits 2.0.6COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cc(ccc3F)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-15-10-11(18(21)22)6-7-14(15)19/h2-10,20H,1H3,(H,21,22)

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InChIKey

InChI 1.03PRQVEVLBUCMWDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-5y0g:
Crystal structure of human FABP4 complexed with ligand 4-Fluoro-3-((4-methoxynaphthalene)-1-sulfonamido) benzoic acid

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