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BioLiP

PDB CCD ID: 7VG
Number of entries in BioLiP: 2
Chemical formula: C14 H12 B Cl O4
InChI: InChI=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+
InChIKey: KRQCUYXETWACBK-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O
CACTVS 3.385OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O
ACDLabs 12.01c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
Name:{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
ChEMBL: CHEMBL4072121
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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