BioLiP

PDB

BioLiP

PDB CCD ID:

A1B0O

Number of entries in BioLiP:

Chemical formula:

C12 H14 F N O2

InChI:

InChI=1S/C12H14FNO2/c1-8-4-3-5-9(11(8)13)16-10-6-7-14(2)12(10)15/h3-5,10H,6-7H2,1-2H3

InChIKey:

ZGHOVIJLBUUPON-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CC[CH](Oc2cccc(C)c2F)C1=O
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1F)OC2CCN(C2=O)C
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1F)O[C@@H]2CCN(C2=O)C
CACTVS 3.385	CN1CC[C@@H](Oc2cccc(C)c2F)C1=O
ACDLabs 14.52	CN1CCC(Oc2cccc(C)c2F)C1=O

Name:

(3S)-3-(2-fluoro-3-methylphenoxy)-1-methylpyrrolidin-2-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).