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- ChemComp-F79: 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZ... -

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Basic information

EntryDatabase: PDB chemical components / ID: F79
NameName: 2-(2-aminoethoxy)-3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C17H19FN2O5S / Number of atoms: 45 / Formula weight: 382.407 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: F79 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 6, 2007
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Fc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)O)c(OCCN)c(cc2)CC
CACTVS 3.341CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1OCCN
OpenEye OEToolkits 1.5.0CCc1ccc(c(c1OCCN)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)c1OCCN
OpenEye OEToolkits 1.5.0CCc1ccc(c(c1OCCN)C(=O)O)NS(=O)(=O)c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22)

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InChIKey

InChI 1.03YLNWNNUWISTBAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2-aminoethoxy)-3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.5.02-(2-aminoethoxy)-3-ethyl-6-[(4-fluorophenyl)sulfonylamino]benzoic acid

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PDB entries

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PDB-2ea4:
h-MetAP2 complexed with A797859

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