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- ChemComp-PG2: PROSTAGLANDIN D2 -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PG2
NameName: prostaglandin D2
Synonyms: (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC ACID

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Chemical information

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

1ry0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PG2 / Model coordinates PDB-ID: 1RY0
History
Create componentJan 6, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / 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/CCCC(=O)O)C1/C=C/C(O)CCCCC
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)CC1=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@@H]1[C@H]([C@H](CC1=O)O)C\C=C/CCCC(=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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

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InChIKey

InChI 1.03BHMBVRSPMRCCGG-OUTUXVNYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1ry0:
Structure of prostaglandin F synthase with prostaglandin D2

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