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- ChemComp-G9W: (3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9W
NameName: (3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one

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Chemical information

Composition
Formula: C16H19NO2 / Number of atoms: 38 / Formula weight: 257.328 / Formal charge: 0
Others

4g9w
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G9W
History
Create componentAug 1, 2012
Initial releaseAug 12, 2015
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

ACDLabs 12.01O=C2c1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C
CACTVS 3.370CC(C)[CH]1CC2=C(CO1)c3c(C)cccc3C(=O)N2
OpenEye OEToolkits 1.7.6Cc1cccc2c1C3=C(CC(OC3)C(C)C)NC2=O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2
OpenEye OEToolkits 1.7.6Cc1cccc2c1C3=C(C[C@@H](OC3)C(C)C)NC2=O

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InChI

InChI 1.03InChI=1S/C16H19NO2/c1-9(2)14-7-13-12(8-19-14)15-10(3)5-4-6-11(15)16(18)17-13/h4-6,9,14H,7-8H2,1-3H3,(H,17,18)/t14-/m1/s1

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InChIKey

InChI 1.03IJUFQFXULPPVLY-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
OpenEye OEToolkits 1.7.6(3R)-10-methyl-3-propan-2-yl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one

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PDB entries

Showing all 1 items

PDB-5c5q:
CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR

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