SEQ2FUN

BioLiP

PDB CCD ID: M39
Number of entries in BioLiP: 1
Chemical formula: C19 H15 F N4 O S
InChI: InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
InChIKey: SSEVBNPAVKLWFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
ACDLabs 12.01O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
OpenEye OEToolkits 2.0.6Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F
Name:6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL4217738
ZINC: ZINC000008830013

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).