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- ChemComp-MZN: 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: MZN
NameName: 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one

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Chemical information

Composition
Formula: C21H20FN3O3 / Number of atoms: 48 / Formula weight: 381.4 / Formal charge: 0
Others

6tan

Type: non-polymer / PDB classification: HETAIN / Three letter code: MZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TAN
History
Create componentOct 30, 2019
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)C2=NC(=O)c3cc(ncc3C2)c4c(cccc4F)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ncc3C2)c4c(cccc4F)O

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InChI

InChI 1.03InChI=1S/C21H20FN3O3/c1-2-19(27)25-7-6-12(11-25)16-8-13-10-23-17(9-14(13)21(28)24-16)20-15(22)4-3-5-18(20)26/h3-5,9-10,12,26H,2,6-8,11H2,1H3/t12-/m1/s1

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InChIKey

InChI 1.03RWOYGQRZJZBHOJ-GFCCVEGCSA-N

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PDB entries

Showing all 1 items

PDB-6tan:
X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17)

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