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- ChemComp-A8S: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: A8S
NameName: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synonyms: (+)-abscisic acid; (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
Commenthormone*YM

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Chemical information

Composition
Formula: C15H20O4 / Number of atoms: 39 / Formula weight: 264.317 / Formal charge: 0
Others

3jrq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JRQ
History
Create componentSep 10, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Metabolights / NMRShiftDB / 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 11.02O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
CACTVS 3.352CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
OpenEye OEToolkits 1.7.0CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

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SMILES CANONICAL

CACTVS 3.352CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
OpenEye OEToolkits 1.7.0CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C

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InChI

InChI 1.03InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

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InChIKey

InChI 1.03JLIDBLDQVAYHNE-YKALOCIXSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
OpenEye OEToolkits 1.6.1(4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid

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