BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVR

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O S

InChI:

InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2

InChIKey:

YLFKZKMYAGKUCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	NCc1cccc(c1)C(=O)CS
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)CS)CN

Name:

1-[3-(aminomethyl)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).