BioLiP

PDB

BioLiP

PDB CCD ID:

FY1

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br2 N2 O5

InChI:

InChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)

InChIKey:

ZLGSUAWZOLKSNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
ACDLabs 12.01	[N+]([O-])(c1c(cccc1)C(NCc2c(c(Br)cc(c2)Br)OCOC)=O)=O
CACTVS 3.385	COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O

Name:

N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide

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).