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- ChemComp-VDY: 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VDY
NameName: 3-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7A-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexanol
Synonyms: 25-HYDROXYVITAMIN D3

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Chemical information

Composition
Formula: C27H44O2 / Number of atoms: 73 / Formula weight: 400.637 / Formal charge: 0
Others

1j78

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VDY / Model coordinates PDB-ID: 1J78
History
Create componentMay 18, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)/C(=C)CC3
CACTVS 3.341C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
OpenEye OEToolkits 1.5.0CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
OpenEye OEToolkits 1.5.0C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C

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InChI

InChI 1.03InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

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InChIKey

InChI 1.03JWUBBDSIWDLEOM-DTOXIADCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,5Z,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-3,25-diol
OpenEye OEToolkits 1.5.0(1S)-3-[(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-cyclohexan-1-ol

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PDB entries

Showing all 6 items

PDB-1j78:
Crystallographic analysis of the human vitamin D binding protein

PDB-1mz9:
Storage function of COMP:the crystal structure of the coiled-coil domain in complex with vitamin D3

PDB-3a51:
Structure of cytochrome P450 Vdh mutant (Vdh-K1) obtained by directed evolution with bound 25-hydroxyvitamin D3

PDB-5ien:
Structure of CDL2.2, a computationally designed Vitamin-D3 binder

PDB-5ieo:
Structure of CDL2.3a, a computationally designed Vitamin-D3 binder

PDB-5iep:
Structure of CDL2.3b, a computationally designed Vitamin-D3 binder

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