BioLiP

PDB

BioLiP

PDB CCD ID:

JF5

Number of entries in BioLiP:

Chemical formula:

C11 H10 N2 O2

InChI:

InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)

InChIKey:

OZQCSFKTURXPAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)c2c[nH]nc2
CACTVS 3.385	O=C(OCc1ccccc1)c2c[nH]nc2

Name:

(phenylmethyl) 1~{H}-pyrazole-4-carboxylate

ChEMBL:

CHEMBL4536428

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).