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BioLiP

PDB CCD ID: 6YA
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Cl F3 N4 O3 S
InChI: InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKey: GTQTUABHRCWVLL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14
OpenEye OEToolkits 2.0.5CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl
Name:3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
ChEMBL: CHEMBL4437054
DrugBank: DB15672
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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