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BioLiP

PDB CCD ID: Q0Y
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Br Cl N O4 S
InChI: InChI=1S/C13H11BrClNO4S/c1-20-12-5-2-8(14)6-13(12)21(18,19)16-10-7-9(15)3-4-11(10)17/h2-7,16-17H,1H3
InChIKey: UQWYDZCIYINORK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O
ACDLabs 12.01c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC
Name:5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
ChEMBL: CHEMBL4514537
ZINC: ZINC000035592599
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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