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BioLiP

PDB CCD ID: 8QC
Number of entries in BioLiP: 1
Chemical formula: C16 H16 Br N3 O4 S
InChI: InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
InChIKey: DVWBDPNOOAMAKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br
Name:5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
ChEMBL: CHEMBL4781472
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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