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- ChemComp-JZ8: 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZ8
NameName: 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium

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Chemical information

Composition
Formula: C16H15N5 / Number of atoms: 36 / Formula weight: 277.324 / Formal charge: 2
Others

3i65

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I65
History
Create componentJul 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 11.02n1c(cc([n+]2c1[nH+]cn2)Nc4cc3ccccc3cc4)C
CACTVS 3.352Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[nH+]c4n1
OpenEye OEToolkits 1.7.0Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.352Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[nH+]c4n1
OpenEye OEToolkits 1.7.0Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10H,1H3,(H,17,18,19,20)/p+2

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InChIKey

InChI 1.03GNJXIZOPHGMAQW-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 11.025-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium
OpenEye OEToolkits 1.6.15-methyl-N-naphthalen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium-7-amine

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PDB entries

Showing all 2 items

PDB-3i65:
Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM1

PDB-6e0b:
Plasmodium falciparum dihydroorotate dehydrogenase C276F mutant bound with triazolopyrimidine-based inhibitor DSM1

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