BioLiP

PDB

BioLiP

PDB CCD ID:

A1CCA

Number of entries in BioLiP:

Chemical formula:

C17 H15 F3 N2 O

InChI:

InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1

InChIKey:

RFSDYRVOGWHOFT-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cnccc1CN2C[CH](CC2=O)c3cc(F)c(F)c(F)c3
CACTVS 3.385	Cc1cnccc1CN2C[C@H](CC2=O)c3cc(F)c(F)c(F)c3
ACDLabs 14.52	Fc1cc(cc(F)c1F)C1CC(=O)N(Cc2ccncc2C)C1
OpenEye OEToolkits 3.1.0.0	Cc1cnccc1CN2C[C@H](CC2=O)c3cc(c(c(c3)F)F)F
OpenEye OEToolkits 3.1.0.0	Cc1cnccc1CN2CC(CC2=O)c3cc(c(c(c3)F)F)F

Name:

(4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one

ChEMBL:

CHEMBL5999955

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).