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BioLiP Library

PDB CCD ID: 5XE
Number of entries in BioLiP: 2
Chemical formula: C17 H18 Br N3 O4 S
InChI: InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
InChIKey: YUNQZQREIHWDQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2N(C)C(=O)N(C)c2cc1N[S](=O)(=O)c3ccc(Br)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1S(=O)(=O)Nc2cc3c(cc2OC)N(C(=O)N3C)C)Br
Name:4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide
ChEMBL: CHEMBL3770173
ZINC: ZINC000028049103
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)(download the PDF file).
  • 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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