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- ChemComp-J3Y: [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3Y
NameName: [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone

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Chemical information

Composition
Formula: C23H24FN7O2 / Number of atoms: 57 / Formula weight: 449.481 / Formal charge: 0
Others

6ebw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EBW
History
Create componentAug 8, 2018
Initial releaseMay 1, 2019
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 12.01c1(nc3c(cc1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5ncc(cc5)F
CACTVS 3.385C[CH](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)C(=O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5
OpenEye OEToolkits 2.0.6Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1

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InChIKey

InChI 1.03UYIANZRYPSGDFM-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
OpenEye OEToolkits 2.0.6[6-[[(1~{S})-1-(5-fluoranylpyridin-2-yl)ethyl]amino]-1-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-yl-methanone

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PDB entries

Showing all 1 items

PDB-6ebw:
hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone

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