SEQ2FUN

BioLiP

PDB CCD ID: NL9
Number of entries in BioLiP: 4
Chemical formula: C9 H8 B Cl N2 O2
InChI: InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKey: QQIIJLJSZUIAKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1cnn(c1)c2cccc(Cl)c2
OpenEye OEToolkits 1.7.6B(c1cnn(c1)c2cccc(c2)Cl)(O)O
ACDLabs 12.01Clc1cccc(c1)n2ncc(c2)B(O)O
Name:[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid
ZINC: ZINC000169794590
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).