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- ChemComp-88K: (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88K
NameName: (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Synonyms: Panaxadiol

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Chemical information

Composition
Formula: C30H52O3 / Number of atoms: 85 / Formula weight: 460.732 / Formal charge: 0
Others

7w3p

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W3P
History
Create componentNov 30, 2021
Initial releaseDec 7, 2022
Modify synonymsDec 12, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / LipidMaps / Metabolights / NMRShiftDB / 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 3.385CC1(C)CCC[C](C)(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C
OpenEye OEToolkits 2.0.7CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C
OpenEye OEToolkits 2.0.7C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C

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InChI

InChI 1.03InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

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InChIKey

InChI 1.03PVLHOJXLNBFHDX-XHJPDDKBSA-N

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PDB entries

Showing all 1 items

PDB-7w3p:
Crystal structure of RORgamma in complex with natural inverse agonist

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