SEQ2FUN

BioLiP

PDB CCD ID: JW3
Number of entries in BioLiP: 1
Chemical formula: C12 H12 B N O4
InChI: InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
InChIKey: BYRIHRGFMYXTLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(B(O)O)ccc1)NCc2occc2
CACTVS 3.385OB(O)c1cccc(c1)C(=O)NCc2occc2
OpenEye OEToolkits 2.0.6B(c1cccc(c1)C(=O)NCc2ccco2)(O)O
Name:(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
ZINC: ZINC000169745654
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).