BioLiP

PDB

BioLiP

PDB CCD ID:

VML

Number of entries in BioLiP:

Chemical formula:

C24 H19 F6 N3 O2

InChI:

InChI=1S/C24H19F6N3O2/c1-33(2)22(35)20(15-4-3-5-17(12-15)24(28,29)30)32-21(34)19-13-31-11-10-18(19)14-6-8-16(9-7-14)23(25,26)27/h3-13,20H,1-2H3,(H,32,34)/t20-/m0/s1

InChIKey:

ZMELGOOSPVFBKG-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)[C@H](c1cccc(c1)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
CACTVS 3.385	CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C(c1cccc(c1)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F
CACTVS 3.385	CN(C)C(=O)[C@@H](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)C(F)(F)F
ACDLabs 12.01	O=C(NC(c1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F

Name:

N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

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).