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- ChemComp-3EV: (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EV
NameName: (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Synonyms: 1alpha,25-dihydroxy-3-epi-vitamin D3

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Chemical information

Composition
Formula: C27H44O3 / Number of atoms: 74 / Formula weight: 416.636 / Formal charge: 0
Others

3a78

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A78
History
Create componentSep 30, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 11.02OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
CACTVS 3.352C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.7.0CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

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SMILES CANONICAL

CACTVS 3.352C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.7.0C[C@H](CCCC(C)(C)O)[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

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InChI

InChI 1.03InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1

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InChIKey

InChI 1.03GMRQFYUYWCNGIN-GNVXBELXSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits 1.6.1(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-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-3a78:
Crystal structure of the human VDR ligand binding domain bound to the natural metabolite 1alpha,25-dihydroxy-3-epi-vitamin D3

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