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- ChemComp-F77: 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: F77
NameName: 3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid
Synonyms: 3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZOIC ACID

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Chemical information

Composition
Formula: C16H16FNO4S / Number of atoms: 39 / Formula weight: 337.366 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: F77 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 6, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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

ACDLabs 10.04O=S(=O)(Nc1ccc(c(c1C(=O)O)C)CC)c2ccc(F)cc2
CACTVS 3.341CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C
OpenEye OEToolkits 1.5.0CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.341CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C
OpenEye OEToolkits 1.5.0CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)

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InChIKey

InChI 1.03MGUQWAOYPINSIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid
OpenEye OEToolkits 1.5.03-ethyl-6-[(4-fluorophenyl)sulfonylamino]-2-methyl-benzoic acid

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PDB entries

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PDB-2ea2:
h-MetAP2 complexed with A773812

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