BioLiP

PDB

BioLiP

PDB CCD ID:

OVC

Number of entries in BioLiP:

Chemical formula:

C19 H12 F2 N4 O2

InChI:

InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)

InChIKey:

TWRUQHZKSONBRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=NC3=O
CACTVS 3.385	COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(F)cccc4F)cc1
ACDLabs 12.01	Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1

Name:

2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one

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).