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- ChemComp-8TU: (6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dode... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8TU
NameName: (6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

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Chemical information

Composition
Formula: C16H32O6 / Number of atoms: 54 / Formula weight: 320.422 / Formal charge: 0
Others

5ydd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8TU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YDD
History
Create componentSep 20, 2017
Modify atom idSep 22, 2017
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / 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 3.385CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
OpenEye OEToolkits 2.0.6CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO

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SMILES CANONICAL

CACTVS 3.385CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O
OpenEye OEToolkits 2.0.6CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO

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InChI

InChI 1.03InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1

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InChIKey

InChI 1.03XPIGONIHXZGSPX-BFHYXJOUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

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PDB entries

Showing all 1 items

PDB-5ydd:
Crystal structure of C-terminal domain of Rv1828 from Mycobacterium tuberculosis

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