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BioLiP

PDB CCD ID: G0E
Number of entries in BioLiP: 1
Chemical formula: C25 H19 F3 N8 O
InChI: InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35)
InChIKey: QRWLLJMNPVOXLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5
Name:4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
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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