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- ChemComp-EB1: SEOCALCITOL -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: EB1
NameName: seocalcitol
Synonyms: 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLO

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Chemical information

Composition
Formula: C30H46O3 / Number of atoms: 79 / Formula weight: 454.684 / Formal charge: 0
Others

1s0z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EB1 / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1S0Z
History
Create componentJan 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(\C=C\C=C\C(O)(CC)CC)C)CCC12)CC(O)C3
CACTVS 3.341CCC(O)(CC)C=CC=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O

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SMILES CANONICAL

CACTVS 3.341CCC(O)(CC)/C=C/C=C/[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)(C=C\C=C\[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/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

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InChIKey

InChI 1.03LVLLALCJVJNGQQ-SEODYNFXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methylocta-2,4-dien-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E)-7-ethyl-7-hydroxy-nona-3,5-dien-2-yl]-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-1s0z:
Crystal structure of the VDR LBD complexed to seocalcitol.

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