BioLiP

PDB

BioLiP

PDB CCD ID:

JCQ

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O3

InChI:

InChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14)

InChIKey:

FPKSPQNXHHFSNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)COC(=O)c2c[nH]nc2
CACTVS 3.385	COc1cccc(COC(=O)c2c[nH]nc2)c1

Name:

(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate

ChEMBL:

CHEMBL4583556

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).