SEQ2FUN

BioLiP

PDB CCD ID: TDB
Number of entries in BioLiP: 6
Chemical formula: C9 H13 B N2 O3 S2
InChI: InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
InChIKey: TVXLILKNSPCVRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC
CACTVS 3.341CCC[S](=O)(=O)N1N=Cc2sc(C)cc2B1O
OpenEye OEToolkits 1.5.0B1(c2cc(sc2C=NN1S(=O)(=O)CCC)C)O
Name:6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL;
Diazaborine
ChEMBL: CHEMBL174539
DrugBank: DB08605
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).