BioLiP

PDB

BioLiP

PDB CCD ID:

7SJ

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O3

InChI:

InChI=1S/C19H20N4O3/c1-13(2)23-16(6-8-22-23)19-14(5-4-7-20-19)12-26-17-10-21-18(25-3)9-15(17)11-24/h4-11,13H,12H2,1-3H3

InChIKey:

GAEJJNBICDATLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC
CACTVS 3.385	COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
ACDLabs 12.01	COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)cn3

Name:

2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde

ChEMBL:

CHEMBL4059825

ZINC:

ZINC000146089536

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).