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- ChemComp-2Q5: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Q5
NameName: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol

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Chemical information

Composition
Formula: C12H26O5 / Number of atoms: 43 / Formula weight: 250.332 / Formal charge: 0
Others

4luh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2Q5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LUH
History
Create componentJan 5, 2014
Initial releaseSep 17, 2014
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 12.01OC(COC(COC(COC(C)CO)C)C)C
CACTVS 3.385C[CH](O)CO[CH](C)CO[CH](C)CO[CH](C)CO
OpenEye OEToolkits 1.7.6CC(CO)OCC(C)OCC(C)OCC(C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO
OpenEye OEToolkits 1.7.6C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1

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InChIKey

InChI 1.03QVHMSMOUDQXMRS-WISYIIOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol
OpenEye OEToolkits 1.7.6(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-oxidanylpropoxy]propoxy]propoxy]propan-1-ol

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PDB entries

Showing all 5 items

PDB-4luf:
Crystal Structure of Ovine Serum Albumin

PDB-4luh:
Complex of ovine serum albumin with 3,5-diiodosalicylic acid

PDB-5v3w:
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13

PDB-7de7:
Crystal structure of PDZD7 HHD domain

PDB-8q17:
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity

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