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- ChemComp-87Q: Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 87Q
NameName: Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid
Synonyms: 7-[3,5-Dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid

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Chemical information

Composition
Formula: C21H36O5 / Number of atoms: 62 / Formula weight: 368.508 / Formal charge: 0
Others

8iq4

Type: non-polymer / PDB classification: HETAIN / Three letter code: 87Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IQ4
History
Create componentMar 22, 2023
Other modificationJun 9, 2023
Initial releaseJan 31, 2024
External linksUniChem / ChemSpider / 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[C](C)(O)C=C[CH]1[CH](O)C[CH](O)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
OpenEye OEToolkits 2.0.7CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1

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InChIKey

InChI 1.06DLJKPYFALUEJCK-IIELGFQLSA-N

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PDB entries

Showing all 1 items

PDB-8iq4:
Cryo-EM structure of Carboprost-bound prostaglandin-F2-alpha receptor-miniGq-Nb35 complex

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