SEQ2FUN

BioLiP

PDB CCD ID: WTC
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O
InChI: InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22)
InChIKey: FVOYQCUKGQGDKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O=C1NC(=Nc2n(ncc12)C3CCCC3)Cc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2=Nc3c(cnn3C4CCCC4)C(=O)N2
ACDLabs 11.02O=C1NC(=Nc2c1cnn2C3CCCC3)Cc4ccccc4
Name:6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL572934
ZINC: ZINC000044713071
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).