BioLiP

PDB

BioLiP

PDB CCD ID:

VMQ

Number of entries in BioLiP:

Chemical formula:

C25 H18 F9 N3 O2

InChI:

InChI=1S/C25H18F9N3O2/c1-37(2)22(39)20(14-9-16(24(29,30)31)11-17(10-14)25(32,33)34)36-21(38)19-12-35-8-7-18(19)13-3-5-15(6-4-13)23(26,27)28/h3-12,20H,1-2H3,(H,36,38)/t20-/m0/s1

InChIKey:

DCMIBXDFFZEPBX-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C(c1cc(cc(c1)C(F)(F)F)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)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
CACTVS 3.385	CN(C)C(=O)[CH](NC(=O)c1cnccc1c2ccc(cc2)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01	O=C(NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C)c1cnccc1c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CN(C)C(=O)[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)c2cnccc2c3ccc(cc3)C(F)(F)F

Name:

N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-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).