BioLiP

PDB

BioLiP

PDB CCD ID:

JDE

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O3

InChI:

InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)

InChIKey:

JWEGKKOSKAIWMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3

Name:

(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate

ChEMBL:

CHEMBL4447182

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).