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XBS

Summary
Name:3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
Formula:C15 H13 B O4
Formal charge:0
Formula weight:268.072 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
OpenEye OEToolkits2.0.63-[(~{E})-2-[4-(dihydroxyboranyl)phenyl]ethenyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c(cc(\C=C\c1ccc(B(O)O)cc1)cc2)C(O)=O
InChIInChI1.03InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
InChIKeyInChI1.03YDRUKHFGOZJRHC-SNAWJCMRSA-N
SMILES_CANONICALCACTVS3.385OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1
SMILESCACTVS3.385OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6B(c1ccc(cc1)/C=C/c2cccc(c2)C(=O)O)(O)O
SMILESOpenEye OEToolkits2.0.6B(c1ccc(cc1)C=Cc2cccc(c2)C(=O)O)(O)O

222415

PDB entries from 2024-07-10

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