BioLiP

PDB

BioLiP

PDB CCD ID:

9TO

Number of entries in BioLiP:

Chemical formula:

C19 H16 N6 O

InChI:

InChI=1S/C19H16N6O/c1-26-15-6-4-14(5-7-15)23-19-21-10-8-17(24-19)16-12-22-25-18(16)13-3-2-9-20-11-13/h2-12H,1H3,(H,22,25)(H,21,23,24)

InChIKey:

ANTWQGSNXAZMBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc4
ACDLabs 12.01	c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)cnn4
CACTVS 3.385	COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccnc4)cc1

Name:

N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine

ChEMBL:

CHEMBL4798765

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).