BioLiP

PDB

BioLiP

PDB CCD ID:

A1B33

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2 S

InChI:

InChI=1S/C14H18N2O2S/c1-19-12-7-3-2-6-11(12)14(18)16-8-4-5-10(9-16)13(15)17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,17)/t10-/m0/s1

InChIKey:

YOUXGCKURFHYGE-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1C(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(c1ccccc1SC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	CSc1ccccc1C(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	CSc1ccccc1C(=O)N2CCC[C@@H](C2)C(N)=O

Name:

(3S)-1-[2-(methylsulfanyl)benzoyl]piperidine-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).