SEQ2FUN

BioLiP

PDB CCD ID: 0WL
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N7 O
InChI: InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1
InChIKey: HJXAXXUTIBEZHT-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5
ACDLabs 12.01O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(c4ncccn4)C5)C
CACTVS 3.370C[C@@H](N1C[C@@H](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
CACTVS 3.370C[CH](N1C[CH](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
OpenEye OEToolkits 1.7.6CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5
Name:1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL2180070
ZINC: ZINC000072284432
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).