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

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Basic information

EntryDatabase: PDB chemical components / ID: BEL
NameName: 2,4-dinitro,5-[bis(2-bromoethyl)amino]-N-(2',3'-dioxopropyl)benzamide

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Chemical information

Composition
Formula: C14H14Br2N4O7 / Number of atoms: 41 / Formula weight: 510.092 / Formal charge: 0
Others

1oon

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEL / Model coordinates PDB-ID: 1OON
History
Create componentMar 10, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03LECLJMCDJUEAKI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide
OpenEye OEToolkits 1.5.05-(bis(2-bromoethyl)amino)-N-(2,3-dioxopropyl)-2,4-dinitro-benzamide

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PDB entries

Showing all 1 items

PDB-1oon:
Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN27217

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