BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVQ

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O S

InChI:

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

InChIKey:

NYLZSDYWRQULOF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCN)C(=O)CS
ACDLabs 12.01 CACTVS 3.385	NCCc1ccc(cc1)C(=O)CS

Name:

1-[4-(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).