BioLiP

PDB

BioLiP

PDB CCD ID:

VW7

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

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

InChIKey:

RYRDUZSMONMBBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccc(C)c2NCCCc12
ACDLabs 12.01	N(c2ccc(C)c1NCCCc12)C(C)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1NCCC2)NC(=O)C

Name:

N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide

ZINC:

ZINC000095347520

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).