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BioLiP

PDB CCD ID: Q1J
Number of entries in BioLiP: 2
Chemical formula: C19 H16 Br N O4 S
InChI: InChI=1S/C19H16BrNO4S/c1-25-18-10-8-15(20)12-19(18)26(23,24)21-16-11-14(7-9-17(16)22)13-5-3-2-4-6-13/h2-12,21-22H,1H3
InChIKey: LSOYIZUYLCYRNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)c3ccccc3)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(ccc2O)c3ccccc3
ACDLabs 12.01c1(ccc(c(c1)S(Nc3c(ccc(c2ccccc2)c3)O)(=O)=O)OC)Br
Name:5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide
ChEMBL: CHEMBL4443499
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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