BioLiP

PDB

BioLiP

PDB CCD ID:

ZSJ

Number of entries in BioLiP:

Chemical formula:

C10 H15 N O S

InChI:

InChI=1S/C10H15NOS/c1-13-10-4-2-9(3-5-10)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3

InChIKey:

MXNHNDNJEDGUBO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	CSc1ccc(CNCCO)cc1
OpenEye OEToolkits 2.0.7	CSc1ccc(cc1)CNCCO

Name:

2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol

ZINC:

ZINC000002181868

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).