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- ChemComp-2BZ: 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine -

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Basic information

EntryDatabase: PDB chemical components / ID: 2BZ
NameName: 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]benzodiazepine

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Chemical information

Composition
Formula: C17H10ClN5O2 / Number of atoms: 35 / Formula weight: 351.747 / Formal charge: 0
Others

3le6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2BZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LE6
History
Create componentJan 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.0Cc1c-2nc(c3cc(ccc3nc2nn1)[N+](=O)[O-])c4ccccc4Cl

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SMILES CANONICAL

CACTVS 3.352Cc1nnc2nc3ccc(cc3c(nc12)c4ccccc4Cl)[N+]([O-])=O
OpenEye OEToolkits 1.7.0Cc1c-2nc(c3cc(ccc3nc2nn1)[N+](=O)[O-])c4ccccc4Cl

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InChI

InChI 1.03InChI=1S/C17H10ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3

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InChIKey

InChI 1.03NKUOWCWVEBHJCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.15-(2-chlorophenyl)-3-methyl-7-nitro-pyrazolo[3,4-b][1,4]benzodiazepine

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PDB entries

Showing all 1 items

PDB-3le6:
The structure of cyclin dependent kinase 2 (CKD2) with a pyrazolobenzodiazepine inhibitor

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