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- ChemComp-PUC: (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabic... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PUC
NameName: (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
Synonyms: 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic Acid

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Chemical information

Composition
Formula: C21H34O4 / Number of atoms: 59 / Formula weight: 350.492 / Formal charge: 0
Others

2ktd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PUC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KTD
History
Create componentFeb 4, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / PubChem / 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 3.352CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O

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SMILES CANONICAL

CACTVS 3.352CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](CO2)[C@@H]1C\C=C/CCCC(O)=O
OpenEye OEToolkits 1.7.0CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O

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InChI

InChI 1.03InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1

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InChIKey

InChI 1.03LQANGKSBLPMBTJ-BRSNVKEHSA-N

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PDB entries

Showing all 5 items

PDB-2ktd:
Solution structure of mouse lipocalin-type prostaglandin D synthase / substrate analog (U-46619) complex

PDB-7tx8:
Long form D7 protein from Anopheles darlingi with U46619 and serotonin bound

PDB-8i4c:
Cryo-EM structure of U46619-bound ABCC4

PDB-8j3z:
Cryo-EM structure of ATP-U46619-bound ABCC4

PDB-8xjo:
U46619 bound Thromboxane A2 receptor-Gq Protein Complex

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