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- ChemComp-GR2: (3E,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: GR2
NameName: (3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one

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Chemical information

Composition
Formula: C17H14O5 / Number of atoms: 36 / Formula weight: 298.29 / Formal charge: 0
Others

5dj5

Type: non-polymer / PDB classification: HETAIN / Three letter code: GR2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DJ5
History
Create componentSep 2, 2015
Initial releaseOct 28, 2015
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 12.01c12CC3C(c1cccc2)OC(=O)C3=[C@H]OC4C=C(C)C(=O)O4
CACTVS 3.385CC1=C[CH](OC=C2[CH]3Cc4ccccc4[CH]3OC2=O)OC1=O
OpenEye OEToolkits 1.9.2CC1=CC(OC1=O)OC=C2C3Cc4ccccc4C3OC2=O

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SMILES CANONICAL

CACTVS 3.385CC1=C[C@H](O\C=C2/[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O
OpenEye OEToolkits 1.9.2CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3Cc4ccccc4[C@H]3OC2=O

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InChI

InChI 1.03InChI=1S/C17H14O5/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/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1

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InChIKey

InChI 1.03XHSDUVBUZOUAOQ-WJQMYRPNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
OpenEye OEToolkits 1.9.2(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxidanylidene-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

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PDB entries

Showing all 5 items

PDB-5dj5:
Crystal structure of rice DWARF14 in complex with synthetic strigolactone GR24

PDB-9kkx:
Strigolactone-induced ASK1-MAX2-HTL7-SMAX1 complex (Class 1) with covalently bound D-ring

PDB-9kld:
Strigolactone-induced ASK1-MAX2-HTL7-SMAX1 complex (Class 2) with covalently bound D-ring

PDB-9klk:
Strigolactone-induced ASK1-MAX2-HTL7-SMAX1 complex (Class 4) with covalently bound D-ring

PDB-9klv:
Strigolactone-induced ASK1-MAX2-HTL7-SMAX1 complex (Class 3) with covalently bound D-ring

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