BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVN

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O S

InChI:

InChI=1S/C10H13NOS/c11-5-4-8-2-1-3-9(6-8)10(12)7-13/h1-3,6,13H,4-5,7,11H2

InChIKey:

YLYPEWQEFJSWJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	NCCc1cccc(c1)C(=O)CS
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)CS)CCN

Name:

1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one

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).