BioLiP

PDB

BioLiP

PDB CCD ID:

C0J

Number of entries in BioLiP:

Chemical formula:

C14 H12 F N3

InChI:

InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2

InChIKey:

YVRWCTBZWMJROU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cccc(NCCc2ccccn2)c1C#N
ACDLabs 12.01	c2(C#N)c(NCCc1ccccn1)cccc2F
OpenEye OEToolkits 2.0.6	c1ccnc(c1)CCNc2cccc(c2C#N)F

Name:

2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile

ZINC:

ZINC000000139136

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).