BioLiP

PDB

BioLiP

PDB CCD ID:

TZH

Number of entries in BioLiP:

Chemical formula:

C12 H14 N O4

InChI:

InChI=1S/C12H14NO4/c1-8-5-6-10(13(15)16)11(7-8)17-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,15,16)/q+1

InChIKey:

ZPGMMHOSQRVFJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)OC(=O)C2CCC2)[N+](=O)O
CACTVS 3.385	Cc1ccc(c(OC(=O)C2CCC2)c1)[N+](O)=O

Name:

(5-methyl-2-nitro-phenyl) cyclobutanecarboxylate

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).