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- ChemComp-B05: N-[2-(benzyloxy)phenyl]-3-nitrobenzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: B05
NameName: N-[2-(benzyloxy)phenyl]-3-nitrobenzamide

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Chemical information

Composition
Formula: C20H16N2O4 / Number of atoms: 42 / Formula weight: 348.352 / Formal charge: 0
Others

5dv3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DV3
History
Create componentSep 29, 2015
Initial releaseSep 21, 2016
External linksUniChem / ChemSpider / PubChem / 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-])c3cc(C(=O)Nc1c(cccc1)OCc2ccccc2)ccc3
CACTVS 3.385[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2OCc3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)COc2ccccc2NC(=O)c3cccc(c3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2OCc3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)COc2ccccc2NC(=O)c3cccc(c3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C20H16N2O4/c23-20(16-9-6-10-17(13-16)22(24)25)21-18-11-4-5-12-19(18)26-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,23)

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InChIKey

InChI 1.03LWRSEQLBQHKFTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
OpenEye OEToolkits 1.9.23-nitro-N-(2-phenylmethoxyphenyl)benzamide

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PDB entries

Showing all 1 items

PDB-5dv3:
Human PPARgamma ligand binding dmain complexed with SB1405 in a covalent bonded form

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