BioLiP

PDB

BioLiP

PDB CCD ID:

YTS

Number of entries in BioLiP:

Chemical formula:

C26 H23 Cl N6 O5

InChI:

InChI=1S/C26H23ClN6O5/c27-18-8-16(9-20(11-18)38-7-6-32-5-4-29-23(34)15-32)21-10-17(22-13-30-26(37)31-24(22)35)14-33(25(21)36)19-2-1-3-28-12-19/h1-3,8-14H,4-7,15H2,(H,29,34)(H2,30,31,35,37)

InChIKey:

ROLIIXCVQCAWPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(OCCN2CCNC(=O)C2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
ACDLabs 12.01	O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(OCCN2CC(=O)NCC2)cc(Cl)c1
OpenEye OEToolkits 2.0.7	c1cc(cnc1)N2C=C(C=C(C2=O)c3cc(cc(c3)Cl)OCCN4CCNC(=O)C4)C5=CNC(=O)NC5=O

Name:

5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]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).