SEQ2FUN

BioLiP

PDB CCD ID: VA1
Number of entries in BioLiP: 2
Chemical formula: C11 H10 B N O4 S
InChI: InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2
InChIKey: GVTZPLCQJFQOTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1
OpenEye OEToolkits 1.5.0B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O
ACDLabs 10.04O=CN(C=O)Cc2cc1c(sc(c1)B(O)O)cc2
Name:{5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID;
5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID
ChEMBL: CHEMBL235073
ZINC: ZINC000170095921
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).