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- ChemComp-TZU: (3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}m... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZU
NameName: (3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
Synonyms: GR24

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Chemical information

Composition
Formula: C17H16O5 / Number of atoms: 38 / Formula weight: 300.306 / Formal charge: 0
Others

8dvc

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DVC
History
Create componentJul 29, 2022
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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=C1OC2C(Cc3ccccc32)C1COC1C=C(C)C(=O)O1
CACTVS 3.385CC1=C[CH](OC[CH]2[CH]3Cc4ccccc4[CH]3OC2=O)OC1=O
OpenEye OEToolkits 2.0.7CC1=CC(OC1=O)OCC2C3Cc4ccccc4C3OC2=O

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SMILES CANONICAL

CACTVS 3.385CC1=C[C@H](OC[C@H]2[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O
OpenEye OEToolkits 2.0.7CC1=C[C@@H](OC1=O)OC[C@H]2[C@H]3Cc4ccccc4[C@H]3OC2=O

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InChI

InChI 1.06InChI=1S/C17H16O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,12-15H,7-8H2,1H3/t12-,13+,14-,15-/m1/s1

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InChIKey

InChI 1.06SBWWVZFWHGNNPM-LXTVHRRPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
OpenEye OEToolkits 2.0.7(3~{R},3~{a}~{R},8~{b}~{S})-3-[[(2~{R})-4-methyl-5-oxidanylidene-2~{H}-furan-2-yl]oxymethyl]-3,3~{a},4,8~{b}-tetrahydroindeno[1,2-b]furan-2-one

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PDB entries

Showing all 1 items

PDB-8dvc:
Receptor ShHTL5 from Striga hermonthica in complex with strigolactone agonist GR24

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