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- ChemComp-MHQ: desmosterol -

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Basic information

EntryDatabase: PDB chemical components / ID: MHQ
NameName: desmosterol

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Chemical information

Composition
Formula: C27H44O / Number of atoms: 72 / Formula weight: 384.638 / Formal charge: 0
Others

6t4k

Type: non-polymer / PDB classification: HETAIN / Three letter code: MHQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T4K
History
Create componentOct 15, 2019
Initial releaseNov 18, 2020
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](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 2.0.7CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 2.0.7C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

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InChI

InChI 1.03InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

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InChIKey

InChI 1.03AVSXSVCZWQODGV-DPAQBDIFSA-N

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PDB entries

Showing all 4 items

PDB-6t4j:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26

PDB-6t4k:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand MRL871

PDB-6tlt:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand Glenmark

PDB-9onh:
Structure of ancestral-reconstructed cytochrome P450 11A1 (CYP11A1) in complex with desmosterol

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