SEQ2FUN

BioLiP

PDB CCD ID: CJ3
Number of entries in BioLiP: 2
Chemical formula: C8 H8 B N3 O S
InChI: InChI=1S/C8H8BN3OS/c10-8(14)12-9(13)7-4-2-1-3-6(7)5-11-12/h1-5,13H,(H2,10,14)
InChIKey: TVUCBNKINJLIPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01B2(O)c1ccccc1C=NN2C(=S)N
OpenEye OEToolkits 1.9.2B1(c2ccccc2C=NN1C(=S)N)O
CACTVS 3.385NC(=S)N1N=Cc2ccccc2B1O
Name:1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
ChEMBL: CHEMBL5200647
ZINC: ZINC000197402311
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).