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- ChemComp-AKX: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: AKX
NameName: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Synonyms: 2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3

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Chemical information

Composition
Formula: C39H52O3 / Number of atoms: 94 / Formula weight: 568.828 / Formal charge: 0
Others

5b5b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AKX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5B5B
History
Create componentMay 11, 2016
Initial releaseJun 29, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 3.385C[CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH](O)C5
OpenEye OEToolkits 2.0.4CC(CCCC(Cc1ccccc1)(Cc2ccccc2)O)C3CCC4C3(CCCC4=CC=C5CC(C(=C)C(C5)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[C@H]3CC[C@H]4C(/CCC[C@]34C)=C/C=C5\C[C@@H](O)C(=C)[C@H](O)C5
OpenEye OEToolkits 2.0.4C[C@H](CCCC(Cc1ccccc1)(Cc2ccccc2)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C5C[C@H](C(=C)[C@@H](C5)O)O)C

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InChI

InChI 1.03InChI=1S/C39H52O3/c1-28(12-10-23-39(42,26-30-13-6-4-7-14-30)27-31-15-8-5-9-16-31)34-20-21-35-33(17-11-22-38(34,35)3)19-18-32-24-36(40)29(2)37(41)25-32/h4-9,13-16,18-19,28,34-37,40-42H,2,10-12,17,20-27H2,1,3H3/b33-19+/t28-,34-,35+,36-,37-,38-/m1/s1

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InChIKey

InChI 1.03RRDOSUMZWOEOPZ-BYWDIONYSA-N

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PDB entries

Showing all 1 items

PDB-5b5b:
Crystal structure of VDR-LBD complexed with 2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxyvitamin D3

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