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BioLiP

PDB CCD ID: R61
Number of entries in BioLiP: 2
Chemical formula: C26 H29 F3 N6 O2 S
InChI: InChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33)
InChIKey: YFAXWSXYQLAMER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(c4)F)C5CCN(CC5)C)F
CACTVS 3.385CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F
Name:2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
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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