SEQ2FUN

BioLiP

PDB CCD ID: 95W
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N4 O3
InChI: InChI=1S/C22H24N4O3/c1-16-14-26(22(28)24-21(16)27)18-10-12-25(13-11-18)15-17-6-5-9-20(23-17)29-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15H2,1H3,(H,24,27,28)
InChIKey: BKRRWLAIGUKKJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN(C2CCN(CC2)Cc3cccc(Oc4ccccc4)n3)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cccc(n3)Oc4ccccc4
Name:5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
ChEMBL: CHEMBL4870416
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).