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BioLiP

PDB CCD ID: 0N3
Number of entries in BioLiP: 3
Chemical formula: C9 H12 B N O6 S
InChI: InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
InChIKey: AHCSCYIPIIBZTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)O
CACTVS 3.370OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O
Name:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
ZINC: ZINC000205324584
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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