BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3A

Number of entries in BioLiP:

Chemical formula:

C14 H20 N2 O3 S2

InChI:

InChI=1S/C14H20N2O3S2/c1-20-13-7-3-2-5-11(13)9-14(17)16-8-4-6-12(10-16)21(15,18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,15,18,19)/t12-/m0/s1

InChIKey:

IJMORUNSZSDHCA-LBPRGKRZSA-N

SMILES:

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

Name:

(3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-sulfonamide

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).