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- ChemComp-8G7: (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8G7
NameName: (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

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Chemical information

Composition
Formula: C19H24N2O3 / Number of atoms: 48 / Formula weight: 328.405 / Formal charge: 0
Others

7w4x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8G7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W4X
History
Create componentDec 10, 2021
Initial releaseMar 16, 2022
External linksUniChem / ChemSpider / 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 3.385CN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3cccnc13
OpenEye OEToolkits 2.0.7CC(=CC1CC(OC2=C1C(=O)N(c3c2cccn3)C)(C)CCO)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C2=C(O[C@@](C)(CCO)C[C@H]2C=C(C)C)c3cccnc13
OpenEye OEToolkits 2.0.7CC(=C[C@@H]1C[C@](OC2=C1C(=O)N(c3c2cccn3)C)(C)CCO)C

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InChI

InChI 1.03InChI=1S/C19H24N2O3/c1-12(2)10-13-11-19(3,7-9-22)24-16-14-6-5-8-20-17(14)21(4)18(23)15(13)16/h5-6,8,10,13,22H,7,9,11H2,1-4H3/t13-,19+/m1/s1

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InChIKey

InChI 1.03VYFXCJIONADTCE-YJYMSZOUSA-N

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PDB entries

Showing all 1 items

PDB-7w4x:
Crystal structure of PDE4D catalytic domain complexed with 17

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