English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

BEL

Summary

Name:	2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPROPYL)BENZAMIDE
Formula:	C14 H14 Br2 N4 O7
Formal charge:	0
Formula weight:	510.092 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide
OpenEye OEToolkits	1.5.0	5-(bis(2-bromoethyl)amino)-N-(2,3-dioxopropyl)-2,4-dinitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=CC(=O)CNC(=O)c1cc(N(CCBr)CCBr)c(cc1[N+]([O-])=O)[N+]([O-])=O
SMILES_CANONICAL	CACTVS	3.341	[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
SMILES	CACTVS	3.341	[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
InChI	InChI	1.03	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	InChI	1.03	LECLJMCDJUEAKI-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

PDB statistics

PDBj update info

Contact PDBj

numon