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- ChemComp-JAA: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JAA
NameName: {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
Commenthormone*YM

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Chemical information

Composition
Formula: C12H18O3 / Number of atoms: 33 / Formula weight: 210.27 / Formal charge: 0
Others

5duz
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JAA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DUZ
History
Create componentSep 28, 2015
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / 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 12.01O=C1C(C(CC(=O)O)CC1)C\C=C/CC
CACTVS 3.385CCC=CC[CH]1[CH](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2CCC=CCC1C(CCC1=O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1

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InChIKey

InChI 1.03ZNJFBWYDHIGLCU-HWKXXFMVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
OpenEye OEToolkits 1.9.22-[(1R,2R)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic acid

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