BioLiP

PDB

BioLiP

PDB CCD ID:

OV0

Number of entries in BioLiP:

Chemical formula:

C24 H18 F2 N4 O2

InChI:

InChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)

InChIKey:

IIQPGWZFSIWDHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
CACTVS 3.385	Fc1cccc(F)c1c2cc(Nc3ccc(cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)F)c2cc(c3c(n2)C=NC3=O)Nc4ccc(cc4)C(=O)N5CCCC5)F

Name:

2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-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).