BioLiP

PDB

BioLiP

PDB CCD ID:

YSM

Number of entries in BioLiP:

Chemical formula:

C27 H18 Cl F N4 O4

InChI:

InChI=1S/C27H18ClFN4O4/c28-19-8-17(9-22(11-19)37-15-16-3-1-4-20(29)7-16)23-10-18(24-13-31-27(36)32-25(24)34)14-33(26(23)35)21-5-2-6-30-12-21/h1-14H,15H2,(H2,31,32,34,36)

InChIKey:

DGQRJEVFDWWDCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
CACTVS 3.385	Fc1cccc(COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)c1
ACDLabs 12.01	Fc1cccc(c1)COc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O

Name:

5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]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).