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- ChemComp-8QS: [(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]aceti... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QS
NameName: [(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
Synonyms: (R)-Etodolac
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C17H21NO3 / Number of atoms: 42 / Formula weight: 287.354 / Formal charge: 0
Others

5v0v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V0V
History
Create componentMar 2, 2017
Create componentMar 7, 2017
Initial releaseMar 15, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C1COC(CC(O)=O)(CC)c2nc3c(c12)cccc3CC
CACTVS 3.385CCc1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12
OpenEye OEToolkits 2.0.6CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12
OpenEye OEToolkits 2.0.6CCc1cccc2c1[nH]c3c2CCO[C@]3(CC)CC(=O)O

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InChI

InChI 1.03InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1

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InChIKey

InChI 1.03NNYBQONXHNTVIJ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
OpenEye OEToolkits 2.0.62-[(1~{R})-1,8-diethyl-4,9-dihydro-3~{H}-pyrano[3,4-b]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5v0v:
Crystal structure of Equine Serum Albumin complex with etodolac

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