BioLiP

PDB

BioLiP

PDB CCD ID:

1R2

Number of entries in BioLiP:

Chemical formula:

C13 H9 N O6

InChI:

InChI=1S/C13H9NO6/c15-10-4-8(13(16)17)5-12(7-10)20-11-3-1-2-9(6-11)14(18)19/h1-7,15H,(H,16,17)

InChIKey:

KGFXJYALKCBPSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)c2
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+](=O)[O-]
CACTVS 3.370	OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1

Name:

3-hydroxy-5-(3-nitrophenoxy)benzoic acid

ZINC:

ZINC000098208014

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).