SEQ2FUN

BioLiP

PDB CCD ID: VQ2
Number of entries in BioLiP: 1
Chemical formula: C11 H16 B N O3
InChI: InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
InChIKey: ZCGVBHIMRVYWOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)B(O)O
OpenEye OEToolkits 2.0.7B(c1ccc(cc1)C(=O)N(CC)CC)(O)O
ACDLabs 12.01O=C(N(CC)CC)c1ccc(cc1)B(O)O
Name:[4-(diethylcarbamoyl)phenyl]boronic acid
ZINC: ZINC000169744979
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).