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- ChemComp-8SU: (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8SU
NameName: (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
Synonyms: PROSTAGLANDIN A2 (PGA2)

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Chemical information

Composition
Formula: C20H30O4 / Number of atoms: 54 / Formula weight: 334.45 / Formal charge: 0
Others

5yd6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8SU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YD6
History
Create componentSep 12, 2017
Modify synonymsSep 13, 2017
Initial releaseMar 27, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / 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

CACTVS 3.385CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1

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InChIKey

InChI 1.03MYHXHCUNDDAEOZ-FOSBLDSVSA-N

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PDB entries

Showing all 1 items

PDB-5yd6:
Crystal structure of PG-bound Nurr1-LBD

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