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- ChemComp-3D8: N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3D8
NameName: N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

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Chemical information

Composition
Formula: C11H9N5 / Number of atoms: 25 / Formula weight: 211.223 / Formal charge: 0
Others

4u43

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3D8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U43
History
Create componentJul 28, 2014
Initial releaseSep 3, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n1c(c2cccn2nc1)Nc3cccnc3
CACTVS 3.385N(c1cccnc1)c2ncnn3cccc23
OpenEye OEToolkits 1.9.2c1cc(cnc1)Nc2c3cccn3ncn2

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SMILES CANONICAL

CACTVS 3.385N(c1cccnc1)c2ncnn3cccc23
OpenEye OEToolkits 1.9.2c1cc(cnc1)Nc2c3cccn3ncn2

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InChI

InChI 1.03InChI=1S/C11H9N5/c1-3-9(7-12-5-1)15-11-10-4-2-6-16(10)14-8-13-11/h1-8H,(H,13,14,15)

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InChIKey

InChI 1.03KTWGHBNFKBORPM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
OpenEye OEToolkits 1.9.2N-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

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PDB entries

Showing all 1 items

PDB-4u43:
MAP4K4 in complex with inhibitor (compound 6)

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