BioLiP

PDB

BioLiP

PDB CCD ID:

Q1C

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O

InChI:

InChI=1S/C14H21N3O/c1-11-4-7-17(8-5-11)10-14(18)16-13-9-15-6-3-12(13)2/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H,16,18)

InChIKey:

BZNRCHXVMKBNNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(CN1CCC(C)CC1)Nc1cnccc1C
CACTVS 3.385	CC1CCN(CC1)CC(=O)Nc2cnccc2C
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)CN2CCC(CC2)C

Name:

2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-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).