BioLiP

PDB

BioLiP

PDB CCD ID:

B23

Number of entries in BioLiP:

Chemical formula:

C11 H7 N O5

InChI:

InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)

InChIKey:

XUFDYUSOQQYQRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]
CACTVS 3.341	OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O

Name:

5-(2-NITROPHENYL)-2-FUROIC ACID

ChEMBL:

CHEMBL425386

DrugBank:

DB07408

ZINC:

ZINC000000155127

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).