SEQ2FUN

BioLiP

PDB CCD ID: P2V
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N6 S
InChI: InChI=1S/C26H30N6S/c1-17(2)22-23-24(32-31-22)25(30-26(29-23)33-20-12-14-27-15-13-20)28-16-19-10-6-7-11-21(19)18-8-4-3-5-9-18/h3-11,17,20,27H,12-16H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKey: JSWSIHXBXVQRFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1[nH]nc2c(NCc3ccccc3c4ccccc4)nc(SC5CCNCC5)nc12
OpenEye OEToolkits 3.1.0.0CC(C)c1c2c(c(nc(n2)SC3CCNCC3)NCc4ccccc4c5ccccc5)n[nH]1
Name:~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
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).