BioLiP

PDB

BioLiP

PDB CCD ID:

EQZ

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N4 O3

InChI:

InChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)

InChIKey:

PVCKWDJCSQJNFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
OpenEye OEToolkits 2.0.6	COCCN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl

Name:

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

ChEMBL:

CHEMBL4217740

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).