BioLiP

PDB

BioLiP

PDB CCD ID:

EQF

Number of entries in BioLiP:

Chemical formula:

C12 H11 Cl F3 N3 O2

InChI:

InChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-8-4-3-7(9(13)17-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t5-,6+

InChIKey:

VNVYEXPACGNQBD-OLQVQODUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C
CACTVS 3.385	C[C@H]1[C@@H](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
CACTVS 3.385	C[CH]1[CH](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@@H](C(=O)N(C1=O)Nc2ccc(c(n2)Cl)C(F)(F)F)C

Name:

(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione

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).