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BioLiP

PDB CCD ID: 0NA
Number of entries in BioLiP: 2
Chemical formula: C7 H9 B N6 O4 S
InChI: InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
InChIKey: HHNYNQPNDNBATH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2
ACDLabs 12.01O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)c1ccc(nc1)c2[nH]nnn2)(O)O
Name:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
ChEMBL: CHEMBL4094945
ZINC: ZINC000207098207
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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