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- ChemComp-KH1: 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDR... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KH1
NameName: 5-(2-{1-[1-(4-ethyl-4-hydroxy-hexyloxy)-ethyl]-7A-methyl-octahydro-inden-4-ylidene}-ethylidene)-4-methylene-cyclohexane-1,3-diol
Synonyms: 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3

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Chemical information

Composition
Formula: C29H48O4 / Number of atoms: 81 / Formula weight: 460.689 / Formal charge: 0
Others

1ie8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KH1 / Model coordinates PDB-ID: 1IE8
History
Create componentApr 17, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / LipidMaps / PubChem / PubChem_TPharma / 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 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3
CACTVS 3.341CCC(O)(CC)CCCO[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O

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SMILES CANONICAL

CACTVS 3.341CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.5.0CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O

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InChI

InChI 1.03InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1

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InChIKey

InChI 1.03KLZOTDOJMRMLDX-YBBVPDDNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-1ie8:
Crystal Structure Of The Nuclear Receptor For Vitamin D Ligand Binding Domain Bound to KH1060

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