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- ChemComp-2UI: (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2UI
NameName: (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol
Synonyms: CAR-R

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Chemical information

Composition
Formula: C30H54O3 / Number of atoms: 87 / Formula weight: 462.748 / Formal charge: 0
Others

7oxz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2UI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OXZ
History
Create componentJun 23, 2021
Modify coordinatesJun 24, 2021
Initial releaseSep 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

CACTVS 3.385C[CH](CC[CH](O)CCO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O
OpenEye OEToolkits 2.0.7CC(CCC(CCO)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC[C@@H](O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O
OpenEye OEToolkits 2.0.7C[C@H](CC[C@H](CCO)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)CC(C)(C)O)C)C

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InChI

InChI 1.03InChI=1S/C30H54O3/c1-20(6-8-23(32)14-17-31)25-10-11-26-24-9-7-22-18-21(19-28(2,3)33)12-15-29(22,4)27(24)13-16-30(25,26)5/h20-27,31-33H,6-19H2,1-5H3/t20-,21-,22-,23-,24+,25-,26+,27+,29+,30-/m1/s1

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InChIKey

InChI 1.03BELGEHMGZKEZEK-JSCSUZHRSA-N

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PDB entries

Showing all 1 items

PDB-7oxz:
VDR complex with a side-chain hydroxylated derivative of lithocholic acid

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