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- ChemComp-8D1: 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8D1
NameName: 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide

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Chemical information

Composition
Formula: C18H20N6O / Number of atoms: 45 / Formula weight: 336.391 / Formal charge: 0
Others

5uig

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8D1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UIG
History
Create componentJan 19, 2017
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / Nikkaji / 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 12.01C(\NCc1c(OC)cccc1)(c3c(nn(c2cccc(C)c2)n3)N)=N
CACTVS 3.385COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3
OpenEye OEToolkits 2.0.6Cc1cccc(c1)n2nc(c(n2)N)C(=N)NCc3ccccc3OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3
OpenEye OEToolkits 2.0.6[H]/N=C(/c1c(nn(n1)c2cccc(c2)C)N)\NCc3ccccc3OC

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InChI

InChI 1.03InChI=1S/C18H20N6O/c1-12-6-5-8-14(10-12)24-22-16(18(20)23-24)17(19)21-11-13-7-3-4-9-15(13)25-2/h3-10H,11H2,1-2H3,(H2,19,21)(H2,20,23)

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InChIKey

InChI 1.03UJHUYWLZLDBDSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
OpenEye OEToolkits 2.0.65-azanyl-~{N}-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-1,2,3-triazole-4-carboximidamide

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PDB entries

Showing all 1 items

PDB-5uig:
Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist

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