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- ChemComp-TQO: [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQO
NameName: [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid

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Chemical information

Composition
Formula: C20H28O4 / Number of atoms: 52 / Formula weight: 332.434 / Formal charge: 0
Others

7fxr

Type: non-polymer / PDB classification: HETAIN / Three letter code: TQO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXR
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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=C(O)CC1CCC2(CC1Cc1ccccc1)OCC(C)(C)CO2
CACTVS 3.385CC1(C)COC2(CC[CH](CC(O)=O)[CH](Cc3ccccc3)C2)OC1
OpenEye OEToolkits 2.0.7CC1(COC2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccccc3)C2)OC1
OpenEye OEToolkits 2.0.7CC1(COC2(CC[C@H]([C@@H](C2)Cc3ccccc3)CC(=O)O)OC1)C

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InChI

InChI 1.06InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1

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InChIKey

InChI 1.06ZWXRAJFDAGPZAI-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
OpenEye OEToolkits 2.0.72-[(9~{S},10~{R})-3,3-dimethyl-10-(phenylmethyl)-1,5-dioxaspiro[5.5]undecan-9-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7fxr:
Crystal Structure of human FABP4 in complex with 2-[rac-(9R,10S)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid, i.e. SMILES C12(C[C@H]([C@@H](CC1)CC(=O)O)Cc1ccccc1)OCC(CO2)(C)C with IC50=0.106 microM

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