BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3R

Number of entries in BioLiP:

Chemical formula:

C16 H23 N O2 S

InChI:

InChI=1S/C16H23NO2S/c1-20-15-7-3-2-6-14(15)11-16(19)17-9-4-5-13(12-17)8-10-18/h2-3,6-7,13,18H,4-5,8-12H2,1H3/t13-/m1/s1

InChIKey:

PSOHAIREGZLFPX-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[CH](CCO)C2
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCCC(C2)CCO
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CCCC(CCO)C1
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC[C@@H](C2)CCO
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[C@H](CCO)C2

Name:

1-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-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).