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BioLiP

PDB CCD ID: IWV
Number of entries in BioLiP: 2
Chemical formula: C15 H12 Cl F3 N6 O
InChI: InChI=1S/C15H12ClF3N6O/c1-20-11-10-12(24-14(16)23-11)25(7-21-10)6-8-4-2-3-5-9(8)22-13(26)15(17,18)19/h2-5,7H,6H2,1H3,(H,22,26)(H,20,23,24)
InChIKey: WVCGKMDKUPIXDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NC(=O)C(F)(F)F
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(F)(F)F)cnc12
Name:~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
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)(download the PDF file).
  • 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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