BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHQ

Number of entries in BioLiP:

Chemical formula:

C14 H7 F6 N3 O2 S

InChI:

InChI=1S/C14H7F6N3O2S/c15-8-2-7(4-23(13(8)25)5-10(16)17)22-12(24)9-1-6(3-21)11(26-9)14(18,19)20/h1-2,4,10H,5H2,(H,22,24)

InChIKey:

BBVUKPZENMWLFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(sc1C(=O)NC2=CN(C(=O)C(=C2)F)CC(F)F)C(F)(F)F)C#N
ACDLabs 12.01	N#Cc1cc(sc1C(F)(F)F)C(=O)NC=1C=C(F)C(=O)N(CC(F)F)C=1
CACTVS 3.385	FC(F)CN1C=C(NC(=O)c2sc(c(c2)C#N)C(F)(F)F)C=C(F)C1=O

Name:

4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-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).