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- ChemComp-LWU: 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: LWU
NameName: 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium
Synonyms: ~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-yl-ethanehydrazide

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Chemical information

Composition
Formula: C19H20N5O3 / Number of atoms: 47 / Formula weight: 366.394 / Formal charge: 1
Others

8aev

Type: non-polymer / PDB classification: HETAIN / Three letter code: LWU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AEV
History
Create componentJul 15, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
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 3.385OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)nc(n1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cc(n2)C(O)O)CNNC(=O)C[n+]3ccccc3

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SMILES CANONICAL

CACTVS 3.385OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)nc(n1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cc(n2)C(O)O)CNNC(=O)C[n+]3ccccc3

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InChI

InChI 1.06InChI=1S/C19H19N5O3/c25-17(13-24-9-5-2-6-10-24)23-20-12-15-11-16(19(26)27)22-18(21-15)14-7-3-1-4-8-14/h1-11,19-20,26-27H,12-13H2/p+1

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InChIKey

InChI 1.06JPVVLHGFGWJHHI-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-8aev:
Human acetylcholinesterase in complex with N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium

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