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- ChemComp-QK2: 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzim... -

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Basic information

EntryDatabase: PDB chemical components / ID: QK2
NameName: 7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one

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Chemical information

Composition
Formula: C18H24FN3O2 / Number of atoms: 48 / Formula weight: 333.4 / Formal charge: 0
Others

6zg9

Type: non-polymer / PDB classification: HETAIN / Three letter code: QK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZG9
History
Create componentJun 18, 2020
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 3.385Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4

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InChI

InChI 1.03InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)

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InChIKey

InChI 1.03KRRSQJOVDWYKHH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zg9:
Structure of M1-StaR-T4L in complex with GSK1034702 at 2.5A

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