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- ChemComp-GA3: GIBBERELLIN A3 -

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Basic information

EntryDatabase: PDB chemical components / ID: GA3
NameName: gibberellin A3
Synonyms: (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epo
Commenthormone*YM

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Chemical information

Composition
Formula: C19H22O6 / Number of atoms: 47 / Formula weight: 346.374 / Formal charge: 0
Others

3ed1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ED1
History
Create componentSep 4, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / LipidMaps / Metabolights / 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 10.04O=C(O)C5C21CC(O)(\C(=C)C1)CCC2C34OC(=O)C(C)(C(O)C=C3)C45
CACTVS 3.341C[C]12[CH](O)C=C[C]3(OC1=O)[CH]4CC[C]5(O)C[C]4(CC5=C)[CH]([CH]23)C(O)=O
OpenEye OEToolkits 1.5.0CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

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InChI

InChI 1.03InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

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InChIKey

InChI 1.03IXORZMNAPKEEDV-OBDJNFEBSA-N

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PDB entries

Showing all 7 items

2zsh

3ed1

4psb

4q0k

9lum

9lun

9lup

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