BioLiP

PDB

BioLiP

PDB CCD ID:

MW6

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2 S

InChI:

InChI=1S/C12H14N2O2S/c13-9-2-1-3-10(6-9)17-7-8-4-5-11(15)14-12(8)16/h1-3,6,8H,4-5,7,13H2,(H,14,15,16)/t8-/m1/s1

InChIKey:

YGPLIXYOXPSSRZ-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)SCC2CCC(=O)NC2=O)N
CACTVS 3.385	Nc1cccc(SC[CH]2CCC(=O)NC2=O)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)SC[C@H]2CCC(=O)NC2=O)N

Name:

(3S)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione

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).