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- ChemComp-Q6G: Selpercatinib -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6G
NameName: Selpercatinib
Synonyms: 6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C29H31N7O3 / Number of atoms: 70 / Formula weight: 525.602 / Formal charge: 0
Others

6ue1
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UE1
History
Create componentSep 24, 2019
Modify nameAug 20, 2020
Modify synonymsAug 20, 2020
Initial releaseNov 11, 2020
Modify synonymsMar 13, 2021
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 12.01CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O
CACTVS 3.385COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1
OpenEye OEToolkits 2.0.7CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1
OpenEye OEToolkits 2.0.7CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O

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InChI

InChI 1.03InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+

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InChIKey

InChI 1.03XIIOFHFUYBLOLW-ZRZAMGCNSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
OpenEye OEToolkits 2.0.74-[6-[(1~{S},5~{R})-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]-6-(2-methyl-2-oxidanyl-propoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

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PDB entries

Showing all 2 items

PDB-7du8:
Crystal structure of human Proto-oncogene tyrosine-protein kinase receptor Ret in complex with Selpercatinib

PDB-7ju6:
Structure of RET protein tyrosine kinase in complex with selpercatinib

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