SEQ2FUN

BioLiP

PDB CCD ID: ZUI
Number of entries in BioLiP: 2
Chemical formula: C22 H23 Cl N4 O3
InChI: InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-5-7-26(8-6-18)14-16-9-20(12-24-11-16)30-19-4-2-3-17(23)10-19/h2-4,9-13,18H,5-8,14H2,1H3,(H,25,28,29)
InChIKey: RNTPQXGZOHDUAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(cnc3)Oc4cccc(c4)Cl
CACTVS 3.385CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
Name:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
ChEMBL: CHEMBL4874579
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).