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- ChemComp-4H9: (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 4H9
NameName: (5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone

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Chemical information

Composition
Formula: C10H10N4O2 / Number of atoms: 26 / Formula weight: 218.212 / Formal charge: 0
Others

4yqs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4H9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YQS
History
Create componentMar 19, 2015
Initial releaseMar 16, 2016
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 12.01c2cc(C(n1ncnc1N)=O)ccc2OC
CACTVS 3.385COc1ccc(cc1)C(=O)n2ncnc2N
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C(=O)n2c(ncn2)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C(=O)n2ncnc2N
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C(=O)n2c(ncn2)N

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InChI

InChI 1.03InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-10(11)12-6-13-14/h2-6H,1H3,(H2,11,12,13)

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InChIKey

InChI 1.03MDFWUVGMSOBSKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone
OpenEye OEToolkits 1.9.2(5-azanyl-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone

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PDB entries

Showing all 1 items

PDB-4yqs:
Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds

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