BioLiP

PDB

BioLiP

PDB CCD ID:

JET

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O5

InChI:

InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)

InChIKey:

HARZTHMZNXIIKQ-UHFFFAOYSA-N

SMILES:

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

Name:

[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate

ChEMBL:

CHEMBL4541236

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).