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- ChemComp-J9P: (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13... -

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Basic information

EntryDatabase: PDB chemical components / ID: J9P

Yorodumi
NameName: (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
Type: NON-POLYMER (HETAIN)
Composition
Formula: C21H36O5 / Number of atoms: 62 / Formula weight: 368.508 / Formal charge: 0
DateCreate component: Aug 27, 2018 / Initial release: Dec 5, 2018
External linksTOXNET,NIH / PubChem

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
CACTVS 3.385CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1

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InChIKey

InChI 1.03CNWGPXZGIIOYDL-AGRNYGATSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
OpenEye OEToolkits 2.0.67-[(1~{R},2~{R},3~{R})-2-[(~{E},4~{S})-4-methyl-4-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]heptanoic acid

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PDB entries

Showing all 1 items

PDB-6m9t:
Crystal structure of EP3 receptor bound to misoprostol-FA

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