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- ChemComp-XXH: 4-nitrobenzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: XXH
NameName: 4-nitrobenzaldehyde

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Chemical information

Composition
Formula: C7H5NO3 / Number of atoms: 16 / Formula weight: 151.119 / Formal charge: 0
Others

4flf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XXH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FLF
History
Create componentJul 3, 2012
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 12.01O=[N+]([O-])c1ccc(C=O)cc1
CACTVS 3.370[O-][N+](=O)c1ccc(C=O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C=O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370[O-][N+](=O)c1ccc(C=O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C=O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

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InChIKey

InChI 1.03BXRFQSNOROATLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-nitrobenzaldehyde
OpenEye OEToolkits 1.7.64-nitrobenzaldehyde

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PDB entries

Showing all 5 items

PDB-4flf:
Structure of three phase partition treated lipase from Thermomyces lanuginosa at 2.15A resolution.

PDB-4glb:
Structure of p-nitrobenzaldehyde inhibited lipase from Thermomyces lanuginosa at 2.69 A resolution

PDB-4kjx:
Crystal Structure of the complex of three phase partition treated lipase from Thermomyces lanuginosa with Lauric acid and P-nitrobenzaldehyde (PNB) at 2.1 resolution

PDB-4n8s:
Crystal Structure of the ternary complex of lipase from Thermomyces lanuginosa with Ethylacetoacetate and P-nitrobenzaldehyde at 2.3 A resolution

PDB-4s0x:
Structure of three phase partition - treated lipase from Thermomyces lanuginosa in complex with lauric acid at 2.1 A resolution

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