BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3G

Number of entries in BioLiP:

Chemical formula:

C15 H19 F N2 O2 S

InChI:

InChI=1S/C15H19FN2O2S/c1-21-12-6-3-2-5-11(12)9-13(19)18-8-4-7-15(16,10-18)14(17)20/h2-3,5-6H,4,7-10H2,1H3,(H2,17,20)/t15-/m1/s1

InChIKey:

VWQRAZBSLICPHQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC1(CCCN(C1)C(=O)Cc1ccccc1SC)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCCC(C2)(C(=O)N)F
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC[C@@](C2)(C(=O)N)F
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[C](F)(C2)C(N)=O
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[C@@](F)(C2)C(N)=O

Name:

(3R)-3-fluoro-1-{[2-(methylsulfanyl)phenyl]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).