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- ChemComp-YSS: 15R-methyl-prostaglandin D2 -

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Basic information

EntryDatabase: PDB chemical components / ID: YSS
NameName: 15R-methyl-prostaglandin D2
Synonyms: (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid

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Chemical information

Composition
Formula: C21H34O5 / Number of atoms: 60 / Formula weight: 366.492 / Formal charge: 0
Others

7m8w

Type: non-polymer / PDB classification: HETAIN / Three letter code: YSS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M8W
History
Create componentMar 31, 2021
Initial releaseAug 25, 2021
External linksUniChem / ChemSpider / ChEBI / GtoPharmacology / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / 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 12.01OC1CC(=O)C(/C=C/C(C)(O)CCCCC)C1C\C=C/CCCC(=O)O
CACTVS 3.385CCCCC[C](C)(O)C=C[CH]1[CH](CC=CCCCC(O)=O)[CH](O)CC1=O
OpenEye OEToolkits 2.0.7CCCCCC(C)(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O
OpenEye OEToolkits 2.0.7CCCCC[C@](C)(/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/C21H34O5/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/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21-/m1/s1

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InChIKey

InChI 1.03CTXLUMAOXBULOZ-BKVRKCTKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z,13E,15R)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13-dien-1-oic acid
OpenEye OEToolkits 2.0.7(~{Z})-7-[(1~{R},2~{R},5~{S})-2-[(~{E},3~{R})-3-methyl-3-oxidanyl-oct-1-enyl]-5-oxidanyl-3-oxidanylidene-cyclopentyl]hept-5-enoic acid

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PDB entries

Showing all 1 items

PDB-7m8w:
XFEL crystal structure of the prostaglandin D2 receptor CRTH2 in complex with 15R-methyl-PGD2

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