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- ChemComp-ED9: (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocho... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ED9
NameName: (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

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Chemical information

Composition
Formula: C30H50O5 / Number of atoms: 85 / Formula weight: 490.715 / Formal charge: 0
Others

3wgp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ED9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WGP
History
Create componentAug 18, 2014
Initial releaseAug 27, 2014
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / LipidMaps / 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

ACDLabs 12.01O(CCCO)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCCO)[CH](O)C3=C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)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](OCCCO)[C@H](O)C3=C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C

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InChI

InChI 1.03InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1

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InChIKey

InChI 1.03FZEXGDDBXLBRTD-AYIMTCTASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits 1.7.6(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-(3-oxidanylpropoxy)cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3wgp:
Crystal Structure Analysis of Vitamin D receptor

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