BioLiP

PDB

BioLiP

PDB CCD ID:

YTV

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl N4 O5

InChI:

InChI=1S/C25H23ClN4O5/c1-25(2,34)5-7-35-19-9-15(8-17(26)11-19)20-10-16(21-13-28-24(33)29-22(21)31)14-30(23(20)32)18-4-3-6-27-12-18/h3-4,6,8-14,34H,5,7H2,1-2H3,(H2,28,29,31,33)

InChIKey:

JKRQOBZCXCNDAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
OpenEye OEToolkits 2.0.7	CC(C)(CCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O)O
ACDLabs 12.01	CC(C)(O)CCOc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O

Name:

5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione

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).