BioLiP

PDB

BioLiP

PDB CCD ID:

DNT

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O5

InChI:

InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3

InChIKey:

RROCMCBQTUYDSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c1cc(cc(c1O)C(CCCCC)C)[N+]([O-])=O
CACTVS 3.341	CCCCC[CH](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
CACTVS 3.341	CCCCC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CCCCCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

Name:

2-[1-METHYLHEXYL]-4,6-DINITROPHENOL

DrugBank:

DB07671

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).