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- ChemComp-KCI: 5-imidazo[1,2-a]pyridin-3-yl-~{N}-[(1~{R})-1-(6-pyrrolidin-1-ylpy... -

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Basic information

EntryDatabase: PDB chemical components / ID: KCI
NameName: 5-imidazo[1,2-a]pyridin-3-yl-~{N}-[(1~{R})-1-(6-pyrrolidin-1-ylpyridin-3-yl)ethyl]pyridin-3-amine

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Chemical information

Composition
Formula: C23H24N6 / Number of atoms: 53 / Formula weight: 384.477 / Formal charge: 0
Others

7zy6

Type: non-polymer / PDB classification: HETAIN / Three letter code: KCI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZY6
History
Create componentMay 24, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 22, 2023
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

CACTVS 3.385C[CH](Nc1cncc(c1)c2cnc3ccccn23)c4ccc(nc4)N5CCCC5
OpenEye OEToolkits 2.0.7CC(c1ccc(nc1)N2CCCC2)Nc3cc(cnc3)c4cnc5n4cccc5

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Nc1cncc(c1)c2cnc3ccccn23)c4ccc(nc4)N5CCCC5
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(nc1)N2CCCC2)Nc3cc(cnc3)c4cnc5n4cccc5

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InChI

InChI 1.06InChI=1S/C23H24N6/c1-17(18-7-8-22(25-14-18)28-9-4-5-10-28)27-20-12-19(13-24-15-20)21-16-26-23-6-2-3-11-29(21)23/h2-3,6-8,11-17,27H,4-5,9-10H2,1H3/t17-/m1/s1

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InChIKey

InChI 1.06XVRRLWMWIRHFPC-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-7zy6:
Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST

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