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- ChemComp-4EW: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4EW
NameName: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine

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Chemical information

Composition
Formula: C20H19ClFN9 / Number of atoms: 50 / Formula weight: 439.877 / Formal charge: 0
Others

4yd0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4EW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YD0
History
Create componentMar 12, 2015
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / 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 12.01C1C6CCC(C1)C(Nc4c(cnc(c3c2cc(Cl)cnc2nc3)n4)F)C6c5nnnn5
CACTVS 3.385Fc1cnc(nc1N[CH]2C3CCC(CC3)[CH]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56
OpenEye OEToolkits 1.9.2c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)NC4C5CCC(C4c6[nH]nnn6)CC5)F)Cl

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SMILES CANONICAL

CACTVS 3.385Fc1cnc(nc1N[C@H]2C3CCC(CC3)[C@@H]2c4[nH]nnn4)c5c[nH]c6ncc(Cl)cc56
OpenEye OEToolkits 1.9.2c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)c6[nH]nnn6)F)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClFN9/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20-28-30-31-29-20/h5-10,15-16H,1-4H2,(H,23,24)(H,25,26,27)(H,28,29,30,31)/t9-,10+,15-,16-/m0/s1

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InChIKey

InChI 1.03PBMXGNXNEBOBGM-UIHHKEIPSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine
OpenEye OEToolkits 1.9.22-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-N-[(2S,3S)-2-(1H-1,2,3,4-tetrazol-5-yl)-3-bicyclo[2.2.2]octanyl]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-4yd0:
Influenza polymerase basic protein 2 (PB2) bound to an azaindole-tetrazole inhibitor

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