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- ChemComp-O1C: 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: O1C
NameName: 2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxyvitamin D3
Synonyms: 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(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

2hb7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O1C / Model coordinates PDB-ID: 2HB7
History
Create componentJun 20, 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 10.04OC1CC(\C(=C)C(O)C1CCCO)=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23
CACTVS 3.341C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCCO)[CH](O)C3=C
OpenEye OEToolkits 1.5.0CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](CCCO)[C@H](O)C/3=C
OpenEye OEToolkits 1.5.0C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCCO)O)C

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InChI

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

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InChIKey

InChI 1.03QOVWEUHJARWCDV-RQSRSJTKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits 1.5.0(1R,2S,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]-2-(3-hydroxypropyl)-4-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-2hb7:
Crystal structure of VDR LBD in complex with 2alpha(3-hydroxy-1-propyl) calcitriol

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