BioLiP

PDB

BioLiP

PDB CCD ID:

JKB

Number of entries in BioLiP:

Chemical formula:

C18 H17 F N4 O5

InChI:

InChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2

InChIKey:

ZPXJBWPENHAIHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F

Name:

(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

ChEMBL:

CHEMBL4460618

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).