SEQ2FUN

BioLiP

PDB CCD ID: 6C1
Number of entries in BioLiP: 1
Chemical formula: C13 H12 B Cl O3
InChI: InChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2
InChIKey: CYKRFBRLRUNSDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4B(c1ccccc1OCc2cccc(c2)Cl)(O)O
ACDLabs 12.01c1(c(cccc1)OCc2cccc(Cl)c2)B(O)O
CACTVS 3.385OB(O)c1ccccc1OCc2cccc(Cl)c2
Name:{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
ChEMBL: CHEMBL4081848
ZINC: ZINC000169877182
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).