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BioLiP

PDB CCD ID: 0NB
Number of entries in BioLiP: 4
Chemical formula: C8 H9 B Cl N5 O4 S
InChI: InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)
InChIKey: PFJLILKXTJECEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O
CACTVS 3.370OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2
Name:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
ZINC: ZINC000201939061
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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