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- ChemComp-Y4Q: 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}py... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y4Q
NameName: 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one

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Chemical information

Composition
Formula: C14H15N5O3 / Number of atoms: 37 / Formula weight: 301.301 / Formal charge: 0
Others

8fo4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y4Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FO4
History
Create componentJan 4, 2023
Initial releaseMay 24, 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

ACDLabs 12.01CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1
CACTVS 3.385CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O)=O
OpenEye OEToolkits 2.0.7CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(=O)=O

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SMILES CANONICAL

CACTVS 3.385CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[N](=O)=O
OpenEye OEToolkits 2.0.7CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(=O)=O

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InChI

InChI 1.06InChI=1S/C14H15N5O3/c1-10-9-13(20)17-14(16-10)18-15-8-4-6-11-5-2-3-7-12(11)19(21)22/h2-5,7-8,15H,6,9H2,1H3,(H,17,18,20)/b8-4+

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InChIKey

InChI 1.06RQPQHPRGYAGHMJ-XBXARRHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one
OpenEye OEToolkits 2.0.76-methyl-2-[2-[(~{E})-3-(2-nitrophenyl)prop-1-enyl]hydrazinyl]-5~{H}-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-8fo4:
Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 6-methyl-2-(2-((1E,2E)-3-(2-nitrophenyl)allylidene)hydrazineyl)pyrimidin-4-ol

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