BioLiP

PDB

BioLiP

PDB CCD ID:

YTM

Number of entries in BioLiP:

Chemical formula:

C28 H21 Cl N4 O4

InChI:

InChI=1S/C28H21ClN4O4/c29-21-11-19(12-23(14-21)37-10-8-18-5-2-1-3-6-18)24-13-20(25-16-31-28(36)32-26(25)34)17-33(27(24)35)22-7-4-9-30-15-22/h1-7,9,11-17H,8,10H2,(H2,31,32,34,36)

InChIKey:

JVSFPWJWCIUVJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCOc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
ACDLabs 12.01	O=C1NC=C(C2=CN(c3cnccc3)C(=O)C(=C2)c2cc(OCCc3ccccc3)cc(Cl)c2)C(=O)N1
CACTVS 3.385	Clc1cc(OCCc2ccccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

Name:

5-{3-[3-chloro-5-(2-phenylethoxy)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).