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- ChemComp-3UM: (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UM
NameName: (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid

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Chemical information

Composition
Formula: C20H30O4 / Number of atoms: 54 / Formula weight: 334.45 / Formal charge: 0
Others

4wv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WV7
History
Create componentNov 5, 2014
Initial releaseJan 14, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3
CACTVS 3.385C[CH]1[CH]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC=C1C=C
OpenEye OEToolkits 1.9.2CC1C2CC(C3(C(C2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)(CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C
OpenEye OEToolkits 1.9.2C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C1C=C)(CCC[C@]3(C)C(=O)O)C)O)O

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InChI

InChI 1.03InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1

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InChIKey

InChI 1.03OKUNNUNVWSVFGB-GWXXFZPSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
OpenEye OEToolkits 1.9.2(1S,4aR,4bS,8R,8aS,10R,10aS)-7-ethenyl-1,4a,8-trimethyl-10,10a-bis(oxidanyl)-3,4,4b,5,8,8a,9,10-octahydro-2H-phenanthrene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4wv7:
HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE

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