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- ChemComp-I1X: 4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: I1X
NameName: 4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide

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Chemical information

Composition
Formula: C19H23N4O4 / Number of atoms: 50 / Formula weight: 371.41 / Formal charge: 1
Others

7qyn

Type: non-polymer / PDB classification: HETAIN / Three letter code: I1X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QYN
History
Create componentFeb 8, 2022
Modify coordinatesMar 17, 2022
Initial releaseApr 27, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO
OpenEye OEToolkits 2.0.7Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2C=NO

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2\C=N\O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2/C=N/O

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InChI

InChI 1.06InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1

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InChIKey

InChI 1.06GLQZXKLUIAIZJA-UHFFFAOYSA-O

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PDB entries

Showing all 4 items

PDB-7qyn:
Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium

PDB-7r2f:
Structure of tabun inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium

PDB-7r3c:
VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium

PDB-7r4e:
RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium

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