BioLiP

PDB

BioLiP

PDB CCD ID:

ZVY

Number of entries in BioLiP:

Chemical formula:

C25 H24 N4 O3

InChI:

InChI=1S/C25H24N4O3/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-25(30)31)15-21(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)

InChIKey:

AKNGILSRJWORBU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(c3ncccc3)CC4
OpenEye OEToolkits 1.7.6	c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=O)O
CACTVS 3.370	OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N

Name:

2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid

ZINC:

ZINC000095920926

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).