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- ChemComp-IL2: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: IL2
NameName: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid

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Chemical information

Composition
Formula: C22H32O4 / Number of atoms: 58 / Formula weight: 360.487 / Formal charge: 0
Others

3sp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SP6
History
Create componentJul 8, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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=C(O)CCC\C=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
CACTVS 3.370CC#CC[CH](C)[CH](O)C=C[CH]1[CH](O)C[CH]2CC(C[CH]12)=CCCCC(O)=O
OpenEye OEToolkits 1.7.2CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O

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SMILES CANONICAL

CACTVS 3.370CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2CC(/C[C@H]12)=C\CCCC(O)=O
OpenEye OEToolkits 1.7.2CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O

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InChI

InChI 1.03InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1

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InChIKey

InChI 1.03HIFJCPQKFCZDDL-GBSCXWAGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
OpenEye OEToolkits 1.7.2(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S,4R)-4-methyl-3-oxidanyl-oct-1-en-6-ynyl]-5-oxidanyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

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PDB entries

Showing all 2 items

PDB-3sp6:
Structural basis for iloprost as a dual PPARalpha/delta agonist

PDB-3sp9:
Structural basis for iloprost as a dual PPARalpha/delta agonist

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