BioLiP

PDB

BioLiP

PDB CCD ID:

VWB

Number of entries in BioLiP:

Chemical formula:

C24 H22 N2 O3

InChI:

InChI=1S/C24H22N2O3/c25-17-18-10-11-20-19(16-18)6-5-9-21(20)29-23-8-2-1-7-22(23)28-15-12-24(27)26-13-3-4-14-26/h1-2,5-11,16H,3-4,12-15H2

InChIKey:

UTKNCYCOFRHJAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccc4c3ccc(c4)C#N
CACTVS 3.385	O=C(CCOc1ccccc1Oc2cccc3cc(ccc23)C#N)N4CCCC4
ACDLabs 12.01	O=C(CCOc1ccccc1Oc1cccc2cc(C#N)ccc21)N1CCCC1

Name:

5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile

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).