Chemical Components in the PDB

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BEL : Summary

Code

BEL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C14 H14 Br2 N4 O7

Formal charge

0

Molecular weight

510.092 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

LECLJMCDJUEAKI-UHFFFAOYSA-N
BEL

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned