BioLiP

PDB

BioLiP

PDB CCD ID:

020

Number of entries in BioLiP:

Chemical formula:

C12 H9 F3 N2 O3

InChI:

InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2

InChIKey:

RLLQMCBJNDRXGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F
CACTVS 3.341	[O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2

Name:

N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline

ZINC:

ZINC000004158473

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).