BioLiP

PDB

BioLiP

PDB CCD ID:

42M

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O7

InChI:

InChI=1S/C14H14N2O7/c1-22-14-6-9(8-17)2-4-13(14)23-12-5-3-10(15(18)19)7-11(12)16(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/q+2

InChIKey:

RYNICYNSKYXXPK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CO)ccc1Oc2ccc(cc2[N+](O)=O)[N+](O)=O
OpenEye OEToolkits 1.9.2	COc1cc(ccc1Oc2ccc(cc2[N+](=O)O)[N+](=O)O)CO
ACDLabs 12.01	O=[N+](O)c2ccc(Oc1ccc(cc1OC)CO)c([N+](=O)O)c2

Name:

{4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]

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).