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BioLiP

PDB CCD ID: JW8
Number of entries in BioLiP: 2
Chemical formula: C9 H12 B N O4 S
InChI: InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2
InChIKey: IOGLONDWRZETTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O
CACTVS 3.385OB(O)c1ccc(cc1)[S](=O)(=O)N2CCC2
ACDLabs 12.01c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O
Name:{4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
ZINC: ZINC000169745098
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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