SEQ2FUN

BioLiP

PDB CCD ID: 5RY
Number of entries in BioLiP: 3
Chemical formula: C13 H9 F N6 O S
InChI: InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
InChIKey: GEUVDHJEINQZML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1
Name:4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile
ChEMBL: CHEMBL3819281
ZINC: ZINC000584905216
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).