BioLiP

PDB

BioLiP

PDB CCD ID:

9WG

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N4 O

InChI:

InChI=1S/C18H15FN4O/c1-22-10-15-16(18(22)24)13(7-8-20-15)14-9-23(2)21-17(14)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3

InChIKey:

NGDXEOHYWJHBTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
OpenEye OEToolkits 2.0.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
ACDLabs 12.01	c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4ccc(F)cc4

Name:

4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

ChEMBL:

CHEMBL4445830

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).