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- ChemComp-QH9: 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: QH9
NameName: 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide

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Chemical information

Composition
Formula: C27H21N5O2 / Number of atoms: 55 / Formula weight: 447.488 / Formal charge: 0
Others

8h7h

Type: non-polymer / PDB classification: HETAIN / Three letter code: QH9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H7H
History
Create componentOct 31, 2022
Initial releaseMar 22, 2023
Other modificationJan 16, 2024
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 3.385COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C
OpenEye OEToolkits 2.0.7CN(CC#C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C
OpenEye OEToolkits 2.0.7CN(CC#C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC

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InChI

InChI 1.06InChI=1S/C27H21N5O2/c1-4-7-32(2)27(33)21-8-18(13-29-14-21)20-10-23-24(16-31-26(23)30-15-20)22-9-19-12-28-6-5-17(19)11-25(22)34-3/h1,5-6,8-16H,7H2,2-3H3,(H,30,31)

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InChIKey

InChI 1.06QXTMJRCMHUDTRX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8h7h:
The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA

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