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- ChemComp-IFK: (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: IFK
NameName: (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2- ...Name: (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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Chemical information

Composition
Formula: C29H48O3 / Number of atoms: 80 / Formula weight: 444.69 / Formal charge: 0
Others

8pz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: IFK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PZ9
History
Create componentAug 1, 2023
Modify coordinatesAug 15, 2023
Initial releaseAug 30, 2023
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]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

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InChI

InChI 1.06InChI=1S/C29H48O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20,24-27,30-32H,2,6-13,16-19H2,1,3-5H3/b23-15+/t20-,24+,25+,26-,27-,29-/m1/s1

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InChIKey

InChI 1.06NRMYHYALZGOEHF-NTXJFZDQSA-N

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PDB entries

Showing all 1 items

PDB-8pz9:
Crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 55

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