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- ChemComp-KJX: (2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethylo... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KJX
NameName: (2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol

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Chemical information

Composition
Formula: C27H46O3 / Number of atoms: 76 / Formula weight: 418.652 / Formal charge: 0
Others

7tuz

Type: non-polymer / PDB classification: HETAIN / Three letter code: KJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TUZ
History
Create componentFeb 4, 2022
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / 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 12.01CC(C)(O)CCCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3O
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

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InChIKey

InChI 1.03BQMSKLCEWBSPPY-IKVTXIKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.019beta,14beta,17alpha-cholest-5-ene-3beta,7alpha,25-triol
OpenEye OEToolkits 2.0.7(3~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol

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PDB entries

Showing all 1 items

PDB-7tuz:
Cryo-EM structure of 7alpha,25-dihydroxycholesterol-bound EBI2/GPR183 in complex with Gi protein

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