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- ChemComp-9N5: (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9N5
NameName: (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide

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Chemical information

Composition
Formula: C19H21N3O4 / Number of atoms: 47 / Formula weight: 355.388 / Formal charge: 0
Others

5o7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O7A
History
Create componentJun 8, 2017
Initial releaseJul 5, 2017
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 3.385CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C
OpenEye OEToolkits 2.0.6CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C

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SMILES CANONICAL

CACTVS 3.385CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C
OpenEye OEToolkits 2.0.6CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C

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InChI

InChI 1.03InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1

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InChIKey

InChI 1.03PCSOIAVOYXKQKF-AGKWGAAGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5o7a:
Quinolin-6-yloxyacetamides are microtubule destabilizing agents that bind to the colchicine site of tubulin

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