BioLiP

PDB

BioLiP

PDB CCD ID:

EFV

Number of entries in BioLiP:

Chemical formula:

C19 H16 N6 O3

InChI:

InChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3

InChIKey:

GJYZEKGSGNPMLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c4)CC#N
ACDLabs 12.01	COc1c(ncc(c1)c3ccc2C(N(Cc2n3)c4cn(nc4)CC#N)=O)OC
CACTVS 3.385	COc1cc(cnc1OC)c2ccc3C(=O)N(Cc3n2)c4cnn(CC#N)c4

Name:

{4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile

ChEMBL:

CHEMBL4127784

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).