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- ChemComp-0E1: (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0E1
NameName: (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C12H14N2O2 / Number of atoms: 30 / Formula weight: 218.252 / Formal charge: 0
Others

4g9v
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G9V
History
Create componentAug 1, 2012
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01N#Cc1cc2c(nc1O)CC(OC2)C(C)C
CACTVS 3.370CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N
OpenEye OEToolkits 1.7.6CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N
OpenEye OEToolkits 1.7.6CC(C)[C@H]1Cc2c(cc(c(n2)O)C#N)CO1

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InChI

InChI 1.03InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1

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InChIKey

InChI 1.03GVUFLWNXLIHNNK-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
OpenEye OEToolkits 1.7.6(7R)-2-oxidanyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5c5r:
CRYSTAL STRUCTURE OF HUMAN TANKYRASE-2 IN COMPLEX WITH A PYRANOPYRIDONE INHIBITOR

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