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- ChemComp-4P8: 5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: 4P8
NameName: 5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde

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Chemical information

Composition
Formula: C14H10ClNO4 / Number of atoms: 30 / Formula weight: 291.687 / Formal charge: 0
Others

4zhz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4P8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZHZ
History
Create componentMay 1, 2015
Initial releaseMay 13, 2015
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=Cc1c(O)c([N+](=O)[O-])cc(c1)Cc2c(Cl)cccc2
CACTVS 3.385Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)Cl

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InChI

InChI 1.03InChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2

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InChIKey

InChI 1.03WWNPAYUIEZTOAI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
OpenEye OEToolkits 1.9.25-[(2-chlorophenyl)methyl]-3-nitro-2-oxidanyl-benzaldehyde

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PDB entries

Showing all 2 items

PDB-4zhz:
Endonuclease inhibitor bound to influenza strain H1N1 polymerase acidic subunit N-terminal region with expelling one of the metal ions in the active site

PDB-5fdd:
Endonuclease inhibitor 1 bound to influenza strain H1N1 polymerase acidic subunit N-terminal region at pH 7.0

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