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- ChemComp-80C: 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80C
NameName: 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline

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Chemical information

Composition
Formula: C22H20ClFN4O / Number of atoms: 49 / Formula weight: 410.872 / Formal charge: 0
Others

7pqv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PQV
History
Create componentSep 21, 2021
Initial releaseMar 16, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(c(Cl)c1)c2cc3c(cc2F)ncc4ncn(C5CCNCC5)c34
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Cl)c2cc3c(cc2F)ncc4c3n(cn4)C5CCNCC5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(c(Cl)c1)c2cc3c(cc2F)ncc4ncn(C5CCNCC5)c34
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Cl)c2cc3c(cc2F)ncc4c3n(cn4)C5CCNCC5

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InChI

InChI 1.06InChI=1S/C22H20ClFN4O/c1-29-14-2-3-15(18(23)8-14)16-9-17-20(10-19(16)24)26-11-21-22(17)28(12-27-21)13-4-6-25-7-5-13/h2-3,8-13,25H,4-7H2,1H3

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InChIKey

InChI 1.06CBDCNDJVBAISJJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pqv:
MEK1 IN COMPLEX WITH COMPOUND 7

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