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- ChemComp-VD3: (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VD3
NameName: (1S,3Z)-3-[(2E)-2-[(1R,3ar,7as)-7A-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3A,5,6,7-hexahydro-1H-inden-4-ylidene]ethyli
Synonyms: VITAMIN D3

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Chemical information

Composition
Formula: C27H44O / Number of atoms: 72 / Formula weight: 384.638 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VD3
History
Create componentJun 15, 2006
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 10.04OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CCC12)\C(=C)CC3
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H](O)CCC3=C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C

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InChI

InChI 1.03InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1

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InChIKey

InChI 1.03QYSXJUFSXHHAJI-RWDMXNMGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5E,7Z,14beta,17alpha)-9,10-secocholesta-5,7,10-trien-3-ol
OpenEye OEToolkits 1.5.0(1S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

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PDB entries

Showing all 6 items

PDB-2gj5:
Crystal structure of a secondary vitamin D3 binding site of milk beta-lactoglobulin

PDB-3a50:
Structure of cytochrome P450 Vdh mutant (Vdh-K1) obtained by directed evolution with bound vitamin D3

PDB-3c6g:
Crystal structure of CYP2R1 in complex with vitamin D3

PDB-3vrm:
Structure of cytochrome P450 Vdh mutant T107A with bound vitamin D3

PDB-6t0g:
Crystal structure of CYP124 in complex with vitamin D3

PDB-8vxg:
The crystal structure of CYP125MRCA, an ancestrally reconstructed CYP125 enzyme

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