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BioLiP

PDB CCD ID: 8Q3
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Br N2 O4 S
InChI: InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3
InChIKey: RCOJVDOCGJOAAU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C
Name:5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
ChEMBL: CHEMBL4786958
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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