BioLiP

PDB

BioLiP

PDB CCD ID:

ESQ

Number of entries in BioLiP:

Chemical formula:

C23 H28 Cl N5 O3

InChI:

InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)

InChIKey:

GWFKQIHFNOHJAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5
CACTVS 3.385	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3

Name:

6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one

ChEMBL:

CHEMBL4213926

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).