BioLiP

PDB

BioLiP

PDB CCD ID:

BEL

Number of entries in BioLiP:

Chemical formula:

C14 H14 Br2 N4 O7

InChI:

InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)

InChIKey:

LECLJMCDJUEAKI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
CACTVS 3.341	[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
ACDLabs 10.04	O=CC(=O)CNC(=O)c1cc(N(CCBr)CCBr)c(cc1[N+]([O-])=O)[N+]([O-])=O

Name:

2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE

DrugBank:

DB04138

ZINC:

ZINC000053684326

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).