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BioLiP

PDB CCD ID: A1IB8
Number of entries in BioLiP: 1
Chemical formula: C27 H25 F3 N8 O
InChI: InChI=1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3
InChIKey: KCBWAFJCKVKYHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3
OpenEye OEToolkits 2.0.7CC(C)n1cc(nc1c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)cn3)C(F)(F)F
Name:6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
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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