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- ChemComp-95R: (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 95R
NameName: (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

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Chemical information

Composition
Formula: C16H17NO3 / Number of atoms: 37 / Formula weight: 271.311 / Formal charge: 0
Others

5yzt
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 95R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YZT
History
Create componentDec 22, 2017
Initial releaseOct 28, 2020
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 12.01N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O
CACTVS 3.385COc1ccccc1[CH]2CC(=O)NC3=C2C(=O)CCC3
OpenEye OEToolkits 2.0.6COc1ccccc1C2CC(=O)NC3=C2C(=O)CCC3

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3
OpenEye OEToolkits 2.0.6COc1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3

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InChI

InChI 1.03InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1

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InChIKey

InChI 1.03MDOFNEVXYMTSSJ-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
OpenEye OEToolkits 2.0.6(4~{R})-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

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PDB entries

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PDB-6jvi:
Crystal structure of human MTH1 in complex with compound MI0861

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