BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2Y

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2 S

InChI:

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

InChIKey:

ZJIYWYXPZXQCRR-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1
CACTVS 3.385	CSc1cccc(CN2C[CH](CCC2=O)C(N)=O)c1
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2cc(SC)ccc2)C1
OpenEye OEToolkits 3.1.0.0	CSc1cccc(c1)CN2CC(CCC2=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1cccc(c1)CN2C[C@H](CCC2=O)C(=O)N

Name:

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