BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABS

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O S

InChI:

InChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17)

InChIKey:

JIWDKCWXODYTFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC(=O)NC(=S)N1CCCc2ccccc21
CACTVS 3.385	CCC(=O)NC(=S)N1CCCc2ccccc12
OpenEye OEToolkits 2.0.7	CCC(=O)NC(=S)N1CCCc2c1cccc2

Name:

N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide

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).