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- ChemComp-I62: ~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: I62
NameName: ~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide

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Chemical information

Composition
Formula: C15H22N3O3 / Number of atoms: 43 / Formula weight: 292.353 / Formal charge: 1
Others

7r02

Type: non-polymer / PDB classification: HETAIN / Three letter code: I62 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R02
History
Create componentFeb 12, 2022
Initial releaseApr 27, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
OpenEye OEToolkits 2.0.7CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)O)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+](O)=O
OpenEye OEToolkits 2.0.7CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](=O)O)C

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InChI

InChI 1.06InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+

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InChIKey

InChI 1.06GTWFMEPPTBDZDY-UXBLZVDNSA-O

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PDB entries

Showing all 1 items

PDB-7r02:
Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide

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