BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4H

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O2 S

InChI:

InChI=1S/C13H16N2O2S/c1-18-11-5-3-2-4-10(11)15-8-9(13(14)17)6-7-12(15)16/h2-5,9H,6-8H2,1H3,(H2,14,17)/t9-/m0/s1

InChIKey:

XFDPKKNIFJSWGV-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1N2C[C@H](CCC2=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)c1ccccc1SC
CACTVS 3.385	CSc1ccccc1N2C[CH](CCC2=O)C(N)=O
CACTVS 3.385	CSc1ccccc1N2C[C@H](CCC2=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1N2CC(CCC2=O)C(=O)N

Name:

(3S)-1-[2-(methylsulfanyl)phenyl]-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).