BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3O

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O2 S

InChI:

InChI=1S/C14H19NO2S/c1-18-13-7-3-2-5-11(13)9-14(17)15-8-4-6-12(16)10-15/h2-3,5,7,12,16H,4,6,8-10H2,1H3/t12-/m0/s1

InChIKey:

IIOAYFHECFIEIZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OC1CCCN(C1)C(=O)Cc1ccccc1SC
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC[C@@H](C2)O
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[CH](O)C2
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCCC(C2)O
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[C@H](O)C2

Name:

1-[(3S)-3-hydroxypiperidin-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).