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- ChemComp-25J: 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 25J
NameName: 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one

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Chemical information

Composition
Formula: C23H19FN6O2 / Number of atoms: 51 / Formula weight: 430.434 / Formal charge: 0
Others

7r7k

Type: non-polymer / PDB classification: HETAIN / Three letter code: 25J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R7K
History
Create componentJun 25, 2021
Initial releaseJun 29, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
OpenEye OEToolkits 2.0.7CC(c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
OpenEye OEToolkits 2.0.7C[C@H](c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O

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InChI

InChI 1.03InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1

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InChIKey

InChI 1.03CKJMFMVVGMXESQ-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.74-[6-azanyl-5-[(1~{R})-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-2,3-dihydroisoindol-1-one

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PDB entries

Showing all 1 items

PDB-7r7k:
Structure of Human Anaplastic Lymphoma Kinase Domain in complex with (4-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]isoindolin-1-one)

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