BioLiP

PDB

BioLiP

PDB CCD ID:

UPD

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O3

InChI:

InChI=1S/C14H19N3O3/c1-10(18)17-7-5-11(6-8-17)14(19)16-12-3-4-13(20-2)15-9-12/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)

InChIKey:

ZIGOYOFMTWMITB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(NC(=O)C2CCN(CC2)C(C)=O)cn1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(CC1)C(=O)Nc2ccc(nc2)OC
ACDLabs 12.01	N(c1cnc(cc1)OC)C(C2CCN(C(C)=O)CC2)=O

Name:

1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide

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).