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- ChemComp-UGK: 8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-y... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: UGK
NameName: 8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoranyl-5-methoxy-pyridin-4-yl)-7-methoxy-3-methyl-imidazo[4,5-c]quinolin-2-one

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Chemical information

Composition
Formula: C23H21FN6O3 / Number of atoms: 54 / Formula weight: 448.45 / Formal charge: 0
Others

7ni4

Type: non-polymer / PDB classification: HETAIN / Three letter code: UGK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NI4
History
Create componentFeb 16, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385COc1cncc(F)c1N2C(=O)N(C)c3cnc4cc(OC)c(cc4c23)c5cn(C)nc5C
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)c2cc3c(cc2OC)ncc4c3N(C(=O)N4C)c5c(cncc5F)OC

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SMILES CANONICAL

CACTVS 3.385COc1cncc(F)c1N2C(=O)N(C)c3cnc4cc(OC)c(cc4c23)c5cn(C)nc5C
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)c2cc3c(cc2OC)ncc4c3N(C(=O)N4C)c5c(cncc5F)OC

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InChI

InChI 1.03InChI=1S/C23H21FN6O3/c1-12-15(11-28(2)27-12)13-6-14-17(7-19(13)32-4)26-9-18-21(14)30(23(31)29(18)3)22-16(24)8-25-10-20(22)33-5/h6-11H,1-5H3

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InChIKey

InChI 1.03WNEFOSMCGCLLJU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ni4:
Human ATM kinase domain with bound M4076 inhibitor

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