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7VG

Summary
Name:{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
Formula:C14 H12 B Cl O4
Formal charge:0
Formula weight:290.507 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
OpenEye OEToolkits2.0.6[4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]-3-chloranyl-phenyl]boronic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
InChIInChI1.03InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
InChIKeyInChI1.03KRQCUYXETWACBK-OWOJBTEDSA-N
SMILES_CANONICALCACTVS3.385OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
SMILESCACTVS3.385OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O
SMILESOpenEye OEToolkits2.0.6B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O

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PDB entries from 2024-04-24

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