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IFA

Summary
Name:METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
Formula:C17 H14 F2 I N O4
Formal charge:0
Formula weight:461.199 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04methyl N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alaninate
OpenEye OEToolkits1.5.0methyl 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-phenyl]carbonylamino]propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O)OC)c2O
SMILES_CANONICALCACTVS3.341COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
SMILESCACTVS3.341COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
SMILES_CANONICALOpenEye OEToolkits1.5.0COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
SMILESOpenEye OEToolkits1.5.0COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)F
InChIInChI1.03InChI=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)
InChIKeyInChI1.03ZMRRBWRMQPQQAN-UHFFFAOYSA-N

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PDB entries from 2024-07-10

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