BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3E

Number of entries in BioLiP:

Chemical formula:

C15 H20 F N O S

InChI:

InChI=1S/C15H20FNOS/c1-19-14-7-3-2-6-13(14)9-15(18)17-8-4-5-12(10-16)11-17/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m1/s1

InChIKey:

CCVZZJFVCZKBEW-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[C@H](CF)C2
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CCCC(CF)C1
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC[C@@H](C2)CF
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC[CH](CF)C2
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCCC(C2)CF

Name:

1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one

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).