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- ChemComp-3DC: 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-... -

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Basic information

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

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Chemical information

Composition
Formula: C14H11N7 / Number of atoms: 32 / Formula weight: 277.284 / Formal charge: 0
Others

4u45

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3DC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U45
History
Create componentJul 28, 2014
Initial releaseSep 3, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01n3n2cc(c1cnnc1)cc2c(nc3)Nc4ccncc4
CACTVS 3.385[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
OpenEye OEToolkits 1.9.2c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4

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SMILES CANONICAL

CACTVS 3.385[nH]1cc(cn1)c2cn3ncnc(Nc4ccncc4)c3c2
OpenEye OEToolkits 1.9.2c1cnccc1Nc2c3cc(cn3ncn2)c4c[nH]nc4

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InChI

InChI 1.03InChI=1S/C14H11N7/c1-3-15-4-2-12(1)20-14-13-5-10(11-6-17-18-7-11)8-21(13)19-9-16-14/h1-9H,(H,17,18)(H,15,16,19,20)

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InChIKey

InChI 1.03KFPMWFGUHKKDSW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
OpenEye OEToolkits 1.9.26-(1H-pyrazol-4-yl)-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-4u45:
MAP4K4 in complex with inhibitor (compound 25)

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