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- ChemComp-3D9: 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3D9
NameName: 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

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Chemical information

Composition
Formula: C17H13N5 / Number of atoms: 35 / Formula weight: 287.319 / Formal charge: 0
Others

4u44

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3D9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U44
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(c2cc(cn2nc1)c3ccccc3)Nc4ccncc4
CACTVS 3.385N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4

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SMILES CANONICAL

CACTVS 3.385N(c1ccncc1)c2ncnn3cc(cc23)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc3c(ncnn3c2)Nc4ccncc4

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InChI

InChI 1.03InChI=1S/C17H13N5/c1-2-4-13(5-3-1)14-10-16-17(19-12-20-22(16)11-14)21-15-6-8-18-9-7-15/h1-12H,(H,18,19,20,21)

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InChIKey

InChI 1.03KOECVTWSFPGZJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
OpenEye OEToolkits 1.9.26-phenyl-N-pyridin-4-yl-pyrrolo[2,1-f][1,2,4]triazin-4-amine

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PDB entries

Showing all 1 items

PDB-4u44:
MAP4K4 in complex with inhibitor (compound 16)

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