BioLiP

PDB

BioLiP

PDB CCD ID:

TB4

Number of entries in BioLiP:

Chemical formula:

C18 H19 F N2 O2

InChI:

InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1

InChIKey:

JESCETIFNOFKEU-SJORKVTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CC[CH](N1)c2ccc(OCc3ccccc3F)cc2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)COc2ccc(cc2)[C@H]3CC[C@H](N3)C(=O)N)F
CACTVS 3.385	NC(=O)[C@@H]1CC[C@@H](N1)c2ccc(OCc3ccccc3F)cc2
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)COc2ccc(cc2)C3CCC(N3)C(=O)N)F

Name:

Vixotrigine;
(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL3544913

DrugBank:

DB11706

ZINC:

ZINC000034892269

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).