BioLiP

PDB

BioLiP

PDB CCD ID:

A1B24

Number of entries in BioLiP:

Chemical formula:

C15 H18 F2 N2 O2 S

InChI:

InChI=1S/C15H18F2N2O2S/c1-22-12-5-3-2-4-10(12)8-13(20)19-7-6-15(16,17)11(9-19)14(18)21/h2-5,11H,6-9H2,1H3,(H2,18,21)/t11-/m0/s1

InChIKey:

QMMKKHPCWQJEDH-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC(F)(F)[CH](C2)C(N)=O
CACTVS 3.385	CSc1ccccc1CC(=O)N2CCC(F)(F)[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC([C@@H](C2)C(=O)N)(F)F
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC(C(C2)C(=O)N)(F)F
ACDLabs 14.52	O=C(Cc1ccccc1SC)N1CCC(F)(F)C(C1)C(N)=O

Name:

(3S)-4,4-difluoro-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).