BioLiP

PDB

BioLiP

PDB CCD ID:

H1G

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O5

InChI:

InChI=1S/C20H22N4O5/c1-28-16-4-2-14(3-5-16)8-18(25)23-15-9-17(11-21-10-15)29-13-20(27)24-7-6-22-19(26)12-24/h2-5,9-11H,6-8,12-13H2,1H3,(H,22,26)(H,23,25)

InChIKey:

HQORDXPKFUZBKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)CC(=O)Nc2cc(cnc2)OCC(=O)N3CCNC(=O)C3
CACTVS 3.385	COc1ccc(CC(=O)Nc2cncc(OCC(=O)N3CCNC(=O)C3)c2)cc1
ACDLabs 12.01	n2cc(NC(Cc1ccc(cc1)OC)=O)cc(c2)OCC(=O)N3CC(NCC3)=O

Name:

2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide

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).