BioLiP

PDB

BioLiP

PDB CCD ID:

3M1

Number of entries in BioLiP:

Chemical formula:

C13 H8 F N O5

InChI:

InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H

InChIKey:

RQPAUNZYTYHKHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F
CACTVS 3.370	Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F
ACDLabs 12.01	Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1

Name:

(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone

ChEMBL:

CHEMBL1256291

ZINC:

ZINC000036384898

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).