BioLiP

PDB

BioLiP

PDB CCD ID:

A1L81

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O8

InChI:

InChI=1S/C14H17N3O8/c18-12(15-5-3-1-2-4-13(19)20)8-9-6-10(16(22)23)14(21)11(7-9)17(24)25/h6-7H,1-5,8H2,(H3-2,15,18,19,20,21,22,23,24,25)/p+2

InChIKey:

QPRRCFGXTFIQKQ-UHFFFAOYSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c(c1[N+](=O)O)O)[N+](=O)O)CC(=O)NCCCCCC(=O)O
CACTVS 3.385	OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+](O)=O)[N+](O)=O

Name:

6-[2-(3,5-dinitro-4-oxidanyl-phenyl)ethanoylamino]hexanoic acid

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).