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BioLiP

PDB CCD ID: YUI
Number of entries in BioLiP: 2
Chemical formula: C26 H25 Cl N4 O3
InChI: InChI=1S/C26H25ClN4O3/c1-17-15-31(26(33)29-25(17)32)20-9-11-30(12-10-20)16-19-14-24(22-7-2-3-8-23(22)28-19)34-21-6-4-5-18(27)13-21/h2-8,13-15,20H,9-12,16H2,1H3,(H,29,32,33)
InChIKey: DAZGAHYHWTYXTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc3cc(c4ccccc4n3)Oc5cccc(c5)Cl
CACTVS 3.385CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O
Name:1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
ChEMBL: CHEMBL4105150
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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