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- ChemComp-D0O: (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D0O
NameName: (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

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Chemical information

Composition
Formula: C25H42O5S / Number of atoms: 73 / Formula weight: 454.663 / Formal charge: 0
Others

6k5o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D0O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K5O
History
Create componentMay 31, 2019
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)C)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](C)(=O)=O
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)C)C)C

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InChI

InChI 1.03InChI=1S/C25H42O5S/c1-16(5-10-23(26)27)20-8-9-21-19-7-6-17-15-18(30-31(4,28)29)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1

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InChIKey

InChI 1.03QKDRPUDDQCLYDP-ULCLHEGSSA-N

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PDB entries

Showing all 1 items

PDB-6k5o:
Development of Novel Lithocholic Acid Derivatives as Vitamin D Receptor Agonists

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