BioLiP

PDB

BioLiP

PDB CCD ID:

V4B

Number of entries in BioLiP:

Chemical formula:

C15 H9 F3 N2 O5

InChI:

InChI=1S/C15H9F3N2O5/c1-8-10(3-5-13(19-8)15(16,17)18)14(22)25-12-6-9(7-21)2-4-11(12)20(23)24/h2-7H,1H3

InChIKey:

IZDCFUQZXAMRMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1c(ccc(n1)C(F)(F)F)C(=O)Oc2cc(ccc2[N+](=O)[O-])C=O

Name:

[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

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).