BioLiP

PDB

BioLiP

PDB CCD ID:

NWY

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c1-9-5-6-10(7-13-9)8-14-12(15)11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H,14,15)

InChIKey:

SQKAEGRLXBUQKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cn1)CNC(=O)C2CCC2
CACTVS 3.385	Cc1ccc(CNC(=O)C2CCC2)cn1
ACDLabs 12.01	n2c(C)ccc(CNC(=O)C1CCC1)c2

Name:

N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide

ZINC:

ZINC000047556595

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).