BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4K

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2 S

InChI:

InChI=1S/C14H19N3O2S/c1-20-12-5-2-6-16-11(12)8-13(18)17-7-3-4-10(9-17)14(15)19/h2,5-6,10H,3-4,7-9H2,1H3,(H2,15,19)/t10-/m0/s1

InChIKey:

MYIKGEYXRPOTHW-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1cccnc1CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1cccnc1CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	CSc1cccnc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	CSc1cccnc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(Cc1ncccc1SC)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[3-(methylsulfanyl)pyridin-2-yl]acetyl}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).