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- ChemComp-9B4: (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9B4
NameName: (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol
Synonyms: Pentaerythritol propoxylate (5/4 PO/OH)

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Chemical information

Composition
Formula: C20H42O9 / Number of atoms: 71 / Formula weight: 426.542 / Formal charge: 0
Others

5vhv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9B4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VHV
History
Create componentApr 14, 2017
Initial releaseOct 25, 2017
Modify synonymsMar 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

ACDLabs 12.01CC(COCC(CO)(COCC(C)O)COCC(OCC(O)C)C)OCC(O)C
CACTVS 3.385C[CH](O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH](C)OC[CH](C)O
OpenEye OEToolkits 2.0.6CC(COCC(CO)(COCC(C)OCC(C)O)COCC(C)OCC(C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)COC[C@](CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O
OpenEye OEToolkits 2.0.6C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O)O

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InChI

InChI 1.03InChI=1S/C20H42O9/c1-15(22)6-25-12-20(11-21,13-26-9-18(4)28-7-16(2)23)14-27-10-19(5)29-8-17(3)24/h15-19,21-24H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1

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InChIKey

InChI 1.03XAZUABIGWFVOAV-FVVUREQNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol
OpenEye OEToolkits 2.0.62-[[(2~{R})-2-oxidanylpropoxy]methyl]-3-[(2~{R})-2-[(2~{R})-2-oxidanylpropoxy]propoxy]-2-[[(2~{R})-2-[(2~{R})-2-oxidanylpropoxy]propoxy]methyl]propan-1-ol

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PDB entries

Showing all 1 items

PDB-5vhv:
Pseudomonas fluorescens alkylpurine DNA glycosylase AlkC bound to DNA containing an oxocarbenium-intermediate analog

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