BioLiP

PDB

BioLiP

PDB CCD ID:

KFS

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O3

InChI:

InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)

InChIKey:

VDBBDYPELPDNGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N
ACDLabs 12.01	c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O

Name:

[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid

ChEMBL:

CHEMBL4634926

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).