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- ChemComp-8BL: (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8BL
NameName: (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl
Synonyms: 25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3

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Chemical information

Composition
Formula: C31H42O4 / Number of atoms: 77 / Formula weight: 478.663 / Formal charge: 0
Others

5xpo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8BL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XPO
History
Create componentJun 7, 2017
Initial releaseJun 6, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(=O)c1ccc(O)cc1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
OpenEye OEToolkits 2.0.6CC(CCCC(=O)c1ccc(cc1)O)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(=O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C/4C[C@@H](O)C(=C)[C@H](O)C/4
OpenEye OEToolkits 2.0.6C[C@H](CCCC(=O)c1ccc(cc1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C

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InChI

InChI 1.03InChI=1S/C31H42O4/c1-20(6-4-8-28(33)24-11-13-25(32)14-12-24)26-15-16-27-23(7-5-17-31(26,27)3)10-9-22-18-29(34)21(2)30(35)19-22/h9-14,20,26-27,29-30,32,34-35H,2,4-8,15-19H2,1,3H3/b23-10+/t20-,26-,27+,29-,30-,31-/m1/s1

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InChIKey

InChI 1.03AVOJSQKILRAHNA-SLEIQBAPSA-N

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PDB entries

Showing all 1 items

PDB-5xpo:
Crystal structure of VDR-LBD complexed with 25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3

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