BioLiP

PDB

BioLiP

PDB CCD ID:

GZT

Number of entries in BioLiP:

Chemical formula:

C15 H12 F2 N2 O4

InChI:

InChI=1S/C15H12F2N2O4/c1-18-13(20)10-3-2-6-19(14(10)21)8-9-4-5-11-12(7-9)23-15(16,17)22-11/h2-7H,8H2,1H3,(H,18,20)

InChIKey:

AUOUHYVJJFEJOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)C1=CC=CN(Cc2ccc3OC(F)(F)Oc3c2)C1=O
OpenEye OEToolkits 2.0.6	CNC(=O)C1=CC=CN(C1=O)Cc2ccc3c(c2)OC(O3)(F)F

Name:

1-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]methyl]-~{N}-methyl-2-oxidanylidene-pyridine-3-carboxamide

ZINC:

ZINC000001391167

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).