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- ChemComp-V2H: (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: V2H
NameName: (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
Synonyms: 1-alpha-hydroxy-vitamin D2

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Chemical information

Composition
Formula: C28H44O2 / Number of atoms: 74 / Formula weight: 412.648 / Formal charge: 0
Others

3dl9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DL9
History
Create componentJul 2, 2008
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 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)CC(O)C3
CACTVS 3.341CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.5.0CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](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

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InChI

InChI 1.03InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

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InChIKey

InChI 1.03HKXBNHCUPKIYDM-CGMHZMFXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-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-3dl9:
Crystal structure of CYP2R1 in complex with 1-alpha-hydroxy-vitamin D2

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