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- ChemComp-HVL: (3R,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: HVL
NameName: (3R,5R,6S,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-3,6,12-triol

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Chemical information

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

7e3m

Type: non-polymer / PDB classification: HETAIN / Three letter code: HVL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E3M
History
Create componentFeb 10, 2021
Initial releaseMar 23, 2022
External linksUniChem / ChemSpider / 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]5[CH](O)C[C]34C
OpenEye OEToolkits 2.0.7CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)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]5[C@@H](O)C[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(C[C@@H]([C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)O)C)O)C

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InChI

InChI 1.03InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1

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InChIKey

InChI 1.03QFJUYMMIBFBOJY-FAKBLDBGSA-N

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PDB entries

Showing all 1 items

PDB-7e3m:
RORgamma LBD complexed with Panaxatriol and SRC2.2

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