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- ChemComp-P2E: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P2E
NameName: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid
Synonyms: Prostaglandin E2
Commentmedication*YM

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Chemical information

Composition
Formula: C20H32O5 / Number of atoms: 57 / Formula weight: 352.465 / Formal charge: 0
Others

3hlq
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P2E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HLQ
History
Create componentJun 4, 2009
Modify descriptorJun 4, 2011
Initial releaseJul 23, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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

ACDLabs 10.04O=C1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CCCC(=O)O
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

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InChIKey

InChI 1.03XEYBRNLFEZDVAW-ARSRFYASSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5Z,11alpha,12alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
OpenEye OEToolkits 1.5.0(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid

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