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- ChemComp-G72: (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G72
NameName: (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-secoestra-5,7-diene-1,3-diol
Synonyms: 1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol; Gemini-0072

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Chemical information

Composition
Formula: C31H44F6O4 / Number of atoms: 85 / Formula weight: 594.669 / Formal charge: 0
Others

3o1d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G72 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O1D
History
Create componentJul 22, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 12, 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 12.01FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=C\C=C1\CC(O)CC(O)C1)\CCCC23C)C(F)(F)F
CACTVS 3.370CC(C)(O)CCC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3
OpenEye OEToolkits 1.7.0CC12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(O)CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3
OpenEye OEToolkits 1.7.0C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25+,26-,28+/m0/s1

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InChIKey

InChI 1.03RAYDHJNMFBHXHA-KPUKIUDSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,7E,17beta)-17-[(6S)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.7.0(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6S)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3o1d:
Structure-function study of Gemini derivatives with two different side chains at C-20, Gemini-0072 and Gemini-0097.

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