SEQ2FUN

BioLiP

PDB CCD ID: CTB
Number of entries in BioLiP: 2
Chemical formula: C7 H10 B N O3 S
InChI: InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
InChIKey: VXAPSUDMBNWYNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCB(O)O)Cc1sccc1
OpenEye OEToolkits 1.5.0B(CNC(=O)Cc1cccs1)(O)O
CACTVS 3.341OB(O)CNC(=O)Cc1sccc1
Name:N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
ChEMBL: CHEMBL320049
DrugBank: DB02094
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).