BioLiP

PDB

BioLiP

PDB CCD ID:

U1F

Number of entries in BioLiP:

Chemical formula:

C16 H16 N O5

InChI:

InChI=1S/C16H15NO5/c1-9-4-10(2)6-11(5-9)15(18)12-7-13(17(20)21)16(19)14(8-12)22-3/h4-8H,1-3H3,(H-,18,19,20,21)/p+1

InChIKey:

BMCQZECDIDDMEU-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)O)C
CACTVS 3.385	COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc(C)cc(C)c2

Name:

(3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone

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).