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- ChemComp-97I: (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 97I
NameName: (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

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Chemical information

Composition
Formula: C30H52O4 / Number of atoms: 86 / Formula weight: 476.731 / Formal charge: 0
Others

7w3q

Type: non-polymer / PDB classification: HETAIN / Three letter code: 97I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W3Q
History
Create componentJan 7, 2022
Initial releaseDec 7, 2022
External linksUniChem / ChemSpider / Brenda / ChemicalBook / LipidMaps / 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

CACTVS 3.385CC(C)=CCC[C](C)(O)[CH]1CC[C]2(C)[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4[CH](O)C[C]23C
OpenEye OEToolkits 2.0.7CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C
OpenEye OEToolkits 2.0.7CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C

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InChI

InChI 1.03InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1

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InChIKey

InChI 1.03SHCBCKBYTHZQGZ-DLHMIPLTSA-N

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PDB entries

Showing all 1 items

PDB-7w3q:
Crystal structure of RORgamma in complex with natural inverse agonist

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