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BioLiP

PDB CCD ID: B91
Number of entries in BioLiP: 2
Chemical formula: C29 H25 F3 N8 O
InChI: InChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+
InChIKey: XQBYDVRVYRYLCH-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C=Cn2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
OpenEye OEToolkits 1.7.0Cc1ccc(cc1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
ACDLabs 11.02FC(F)(F)c2cc(cc(n1cc(nc1)C)c2)NC(=O)c3cc(c(cc3)C)\C=C\n4c5ncnc(c5nc4)NC6CC6
CACTVS 3.352Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c3)cc(c2)C(F)(F)F
CACTVS 3.352Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc45)c3)cc(c2)C(F)(F)F
Name:3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
ChEMBL: CHEMBL539433
ZINC: ZINC000042919869
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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