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- ChemComp-CB1: 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: CB1
NameName: 5-(aziridin-1-yl)-2,4-dinitrobenzamide / Synonyms: CB1954; Tretazicar

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Chemical information

Composition
Formula: C9H8N4O5 / Number of atoms: 26 / Formula weight: 252.184 / Formal charge: 0
Others

1idt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CB1 / Model coordinates PDB-ID: 1IDT
History
Create componentApr 6, 2001
Modify descriptorJun 4, 2011
Modify synonymsDec 4, 2018
Modify synonymsMay 27, 2020
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 10.04[O-][N+](=O)c1c(cc(c(c1)[N+]([O-])=O)N2CC2)C(=O)N
CACTVS 3.341NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N

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InChI

InChI 1.03InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

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InChIKey

InChI 1.03WOCXQMCIOTUMJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-aziridin-1-yl-2,4-dinitrobenzamide
OpenEye OEToolkits 1.5.05-(aziridin-1-yl)-2,4-dinitro-benzamide

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PDB entries

Showing all 6 items

PDB-1idt:
STRUCTURAL STUDIES ON A PRODRUG-ACTIVATING SYSTEM-CB1954 AND FMN-DEPENDENT NITROREDUCTASE

PDB-1xi2:
Quinone Reductase 2 in Complex with Cancer Prodrug CB1954

PDB-1zx1:
Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954

PDB-2bzs:
Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex.

PDB-7ak4:
Structure of SARS-CoV-2 Main Protease bound to Tretazicar.

PDB-9gjx:
Bacillus licheniformis nitroreductase

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