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BioLiP Library

PDB CCD ID: TK1
Number of entries in BioLiP: 1
Chemical formula: C24 H20 N4 O5 S
InChI: InChI=1S/C24H20N4O5S/c1-34(31,32)17-7-5-16(6-8-17)33-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,27)
InChIKey: IPZLCOKXDRIZBC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)Oc2cc3c(cc2CN4C(=O)CCC4=O)[nH]c(n3)c5ccccn5
ACDLabs 10.04O=S(=O)(c5ccc(Oc3c(cc1c(nc(n1)c2ncccc2)c3)CN4C(=O)CCC4=O)cc5)C
CACTVS 3.341C[S](=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1
Name:1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
ZINC: ZINC000036958059
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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