BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2R

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2 S

InChI:

InChI=1S/C14H18N2O2S/c1-19-12-5-3-2-4-10(12)8-16-9-11(14(15)18)6-7-13(16)17/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1

InChIKey:

RLHAKIZJEMHKDK-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1CN2C[C@H](CCC2=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CN2C[C@H](CCC2=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CN2CC(CCC2=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2ccccc2SC)C1
CACTVS 3.385	CSc1ccccc1CN2C[CH](CCC2=O)C(N)=O

Name:

(3S)-1-{[2-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

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).