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- ChemComp-DR6: ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXY-POLY(O... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DR6
NameName: alpha-[4-(1,1,3,3 - tetramethylbutyl)phenyl]-omega-hydroxy-poly(oxy-1,2-ethanediyl)
Synonyms: OCTYLPHENOXYPOLYETHOXYETHANOL; ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE; TRITON X-305; ANAPOE-305

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Chemical information

Composition
Formula: C74H142O31 / Number of atoms: 247 / Formula weight: 1527.901 / Formal charge: 0
Others

1ytz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DR6 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1YTZ
History
Create componentMar 16, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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

ACDLabs 10.04OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

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InChI

InChI 1.03InChI=1S/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3

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InChIKey

InChI 1.03WEGJDERSZWOWIB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.0489-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-nonacosaoxanonaoctacontan-1-ol
OpenEye OEToolkits 1.5.02-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

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PDB entries

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PDB-1ytz:
Crystal structure of skeletal muscle troponin in the Ca2+-activated state

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