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- ChemComp-90O: (1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 90O
NameName: (1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol
Synonyms: (1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol

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Chemical information

Composition
Formula: C29H48O4 / Number of atoms: 81 / Formula weight: 460.689 / Formal charge: 0
Others

5yt2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YT2
History
Create componentNov 22, 2017
Initial releaseApr 11, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3
OpenEye OEToolkits 2.0.6CC(CCCC(C)(C)O)C1CCC2C1(CCC=C2C=CC3=CC(C(C(C3)O)CCCO)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](O)[C@@H](CCCO)[C@H](O)C3
OpenEye OEToolkits 2.0.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@]1(CCC=C2/C=C/C3=C[C@H]([C@H]([C@@H](C3)O)CCCO)O)C

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InChI

InChI 1.03InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h9,11-12,18,20,23-27,30-33H,5-8,10,13-17,19H2,1-4H3/b12-11+/t20-,23-,24-,25-,26-,27-,29-/m1/s1

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InChIKey

InChI 1.03FSKKMLBYNCANGG-IATMLIOWSA-N

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PDB entries

Showing all 1 items

PDB-5yt2:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol

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