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- ChemComp-IFA: METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFA
NameName: methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate

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Chemical information

Composition
Formula: C17H14F2INO4 / Number of atoms: 39 / Formula weight: 461.199 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IFA / Ideal coordinates details: Corina V3.40
History
Create componentMay 9, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O
CACTVS 3.341COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
OpenEye OEToolkits 1.5.0COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F

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SMILES CANONICAL

CACTVS 3.341COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
OpenEye OEToolkits 1.5.0COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F

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InChI

InChI 1.03InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

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InChIKey

InChI 1.03ZMRRBWRMQPQQAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate
OpenEye OEToolkits 1.5.0methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate

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PDB entries

Showing all 1 items

PDB-3fc8:
Crystal structure of transthyretin in complex with iododiflunisal-betaAlaOMe

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