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BioLiP

PDB CCD ID: KIE
Number of entries in BioLiP: 3
Chemical formula: C14 H14 F N5 S
InChI: InChI=1S/C14H14FN5S/c1-3-20(2)14-18-12-11(16-8-17-12)13(19-14)21-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,17,18,19)
InChIKey: YHHMOYJBLDDZLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1
OpenEye OEToolkits 2.0.7CCN(C)c1nc2c(c(n1)Sc3ccc(cc3)F)[nH]cn2
ACDLabs 12.01Fc1ccc(cc1)Sc1nc(nc2nc[NH]c12)N(C)CC
Name:N-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine
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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