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- ChemComp-ER7: 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ER7
NameName: 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

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Chemical information

Composition
Formula: C14H11FN4O / Number of atoms: 31 / Formula weight: 270.262 / Formal charge: 0
Others

6c98

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ER7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C98
History
Create componentJan 29, 2018
Initial releaseMay 30, 2018
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 12.01n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O
CACTVS 3.385CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
OpenEye OEToolkits 2.0.6Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
OpenEye OEToolkits 2.0.6Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C

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InChI

InChI 1.03InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3

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InChIKey

InChI 1.03VMZVIJOZARWDNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
OpenEye OEToolkits 2.0.61-[7-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6c98:
Crystal structure of FcRn bound to UCB-84

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