BioLiP

PDB

BioLiP

PDB CCD ID:

T21

Number of entries in BioLiP:

Chemical formula:

C14 H8 F3 N O2

InChI:

InChI=1S/C14H8F3NO2/c15-14(16,17)9-3-1-2-8(6-9)12-7-10-11(20-12)4-5-18-13(10)19/h1-7H,(H,18,19)

InChIKey:

ICVXPLDIRPNIOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)C(F)(F)F)c2cc3c(o2)C=CNC3=O
ACDLabs 12.01	C3=Cc2c(cc(c1cccc(C(F)(F)F)c1)o2)C(N3)=O
CACTVS 3.385	FC(F)(F)c1cccc(c1)c2oc3C=CNC(=O)c3c2

Name:

2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one

ZINC:

ZINC000002531965

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).