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- ChemComp-C3O: 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3 -

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Basic information

EntryDatabase: PDB chemical components / ID: C3O
NameName: 2alpha-propoxy-1alpha,25-dihydroxyvitamin D3
Synonyms: 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E)

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Chemical information

Composition
Formula: C30H50O4 / Number of atoms: 84 / Formula weight: 474.716 / Formal charge: 0
Others

2has

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3O / Model coordinates PDB-ID: 2HAS
History
Create componentJun 19, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O(CCC)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
CACTVS 3.341CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O
OpenEye OEToolkits 1.5.0CCCOC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O

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SMILES CANONICAL

CACTVS 3.341CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)C(=C)[C@H]1O
OpenEye OEToolkits 1.5.0CCCO[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O

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InChI

InChI 1.03InChI=1S/C30H50O4/c1-7-18-34-28-26(31)19-23(21(3)27(28)32)13-12-22-11-9-17-30(6)24(14-15-25(22)30)20(2)10-8-16-29(4,5)33/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b22-12+,23-13-/t20-,24-,25+,26-,27-,28+,30-/m1/s1

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InChIKey

InChI 1.03DSWDAXGEZVIPHP-BRDKTQIRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3R,5Z,7E,14beta,17alpha)-2-propoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits 1.5.0(1R,2S,3R,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-2-propoxy-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-2has:
Crystal structure of VDR LBD in complex with 2alpha-(1-propoxy) calcitriol

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