BioLiP

PDB

BioLiP

PDB CCD ID:

T9K

Number of entries in BioLiP:

Chemical formula:

C10 H9 N O3

InChI:

InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3

InChIKey:

MAVSETCJUQQWBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COC(=O)COc1ccc(cc1)C#N

Name:

methyl 2-(4-cyanophenoxy)ethanoate;
methyl 2-(4-cyanophenoxy)acetate

ZINC:

ZINC000001425998

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).