BioLiP

PDB

BioLiP

PDB CCD ID:

UH1

Number of entries in BioLiP:

Chemical formula:

C14 H11 N3 O

InChI:

InChI=1S/C14H11N3O/c15-9-12-4-1-3-11(7-12)8-14(18)17-13-5-2-6-16-10-13/h1-7,10H,8H2,(H,17,18)

InChIKey:

DSTLUTUEFNLBST-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2
CACTVS 3.385	O=C(Cc1cccc(c1)C#N)Nc2cccnc2
ACDLabs 12.01	N(C(Cc1cc(ccc1)C#N)=O)c2cccnc2

Name:

2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide

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).