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- ChemComp-AYT: (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYT
NameName: (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

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Chemical information

Composition
Formula: C27H44O2 / Number of atoms: 73 / Formula weight: 400.637 / Formal charge: 0
Others

5ow9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OW9
History
Create componentAug 31, 2017
Initial releaseFeb 7, 2018
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / Metabolights / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 3.385CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
OpenEye OEToolkits 2.0.6CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
OpenEye OEToolkits 2.0.6CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O

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InChI

InChI 1.03InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1

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InChIKey

InChI 1.03IQEQEOBGZMEDBQ-LBRHRNEPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-5ow9:
Vitamin D receptor complex

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