BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4T

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O2 S

InChI:

InChI=1S/C13H18N2O2S/c1-2-9-5-6-18-11(9)8-15-7-10(13(14)17)3-4-12(15)16/h5-6,10H,2-4,7-8H2,1H3,(H2,14,17)/t10-/m0/s1

InChIKey:

HYQKQMFDHNHXPW-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CCc1ccsc1CN1CC(CCC1=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	CCc1ccsc1CN2CC(CCC2=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	CCc1ccsc1CN2C[C@H](CCC2=O)C(=O)N
CACTVS 3.385	CCc1ccsc1CN2C[CH](CCC2=O)C(N)=O
CACTVS 3.385	CCc1ccsc1CN2C[C@H](CCC2=O)C(N)=O

Name:

(3S)-1-[(3-ethylthiophen-2-yl)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).