BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6V

Number of entries in BioLiP:

Chemical formula:

C14 H15 F3 N2 O2

InChI:

InChI=1S/C14H15F3N2O2/c1-19(2)13(21)9-18-12(20)8-5-10-3-6-11(7-4-10)14(15,16)17/h3-8H,9H2,1-2H3,(H,18,20)/b8-5+

InChIKey:

NGZJOWYKBKCEMX-VMPITWQZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(C)C(=O)CNC(=O)C=Cc1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CN(C)C(=O)CNC(=O)/C=C/c1ccc(cc1)C(F)(F)F

Name:

(~{E})-~{N}-[2-(dimethylamino)-2-oxidanylidene-ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

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).