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- ChemComp-C6I: 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: C6I
NameName: 6-azanyl-2-cyclohexyl-4-fluoranyl-1~{H}-pyrrolo[3,4-c]pyridin-3-one

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Chemical information

Composition
Formula: C13H16FN3O / Number of atoms: 34 / Formula weight: 249.284 / Formal charge: 0
Others

7qhn

Type: non-polymer / PDB classification: HETAIN / Three letter code: C6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QHN
History
Create componentDec 14, 2021
Modify descriptorAug 22, 2022
Initial releaseOct 19, 2022
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 3.385Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1
OpenEye OEToolkits 2.0.7c1c2c(c(nc1N)F)C(=O)N(C2)C3CCCCC3

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SMILES CANONICAL

CACTVS 3.385Nc1cc2CN(C3CCCCC3)C(=O)c2c(F)n1
OpenEye OEToolkits 2.0.7c1c2c(c(nc1N)F)C(=O)N(C2)C3CCCCC3

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InChI

InChI 1.06InChI=1S/C13H16FN3O/c14-12-11-8(6-10(15)16-12)7-17(13(11)18)9-4-2-1-3-5-9/h6,9H,1-5,7H2,(H2,15,16)

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InChIKey

InChI 1.06SMGICYCLIWZBPC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qhn:
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE and an inhibitor

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