BioLiP

PDB

BioLiP

PDB CCD ID:

Q49

Number of entries in BioLiP:

Chemical formula:

C11 H12 F N O2

InChI:

InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3

InChIKey:

JWLJWMCLUCDWSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN1CCC(Oc2cc(F)ccc2)C1=O
OpenEye OEToolkits 2.0.7	CN1CCC(C1=O)Oc2cccc(c2)F
OpenEye OEToolkits 2.0.7	CN1CC[C@@H](C1=O)Oc2cccc(c2)F
CACTVS 3.385	CN1CC[CH](Oc2cccc(F)c2)C1=O
CACTVS 3.385	CN1CC[C@H](Oc2cccc(F)c2)C1=O

Name:

(3S)-3-(3-fluorophenoxy)-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).