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- ChemComp-10S: 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 10S
NameName: 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydroxyheptyl)-1,12-dicarba-closo-dodecaborane

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Chemical information

Composition
Formula: C17H42B10O4 / Number of atoms: 73 / Formula weight: 418.623 / Formal charge: 0
Others

3vjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VJS
History
Create componentNov 28, 2011
Modify formulaJan 30, 2012
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

CACTVS 3.370CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[CH](O)CCO
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOCC(CCO)O)CCCCC(CC)(CC)O

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SMILES CANONICAL

CACTVS 3.370CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@@H](O)CCO
OpenEye OEToolkits 1.7.6[BH]1234[BH]567[BH]189[BH]212[BH]33%10C454([BH]656[BH]433[BH]%1011[BH]353[BH]768C9213CCOC[C@H](CCO)O)CCCCC(CC)(CC)O

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InChI

InChI 1.03InChI=1S/C17H42B10O4/c1-3-15(30,4-2)8-5-6-9-16-18-19(16)21(16)22(16)20(16,18)24(18)17(10-12-31-13-14(29)7-11-28)23(18,19,24)25(17,19,21)27(17,21,22)26(17,20,22)24/h14,18-30H,3-13H2,1-2H3/t14-/m0/s1

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InChIKey

InChI 1.03CZLKNINFVMBXBM-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-3vjs:
Vitamin D receptor complex with a carborane compound

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