Chemical Components in the PDB

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OXN : Summary

Code

OXN

One-letter code

X

Molecule name

OXTOXYNOL-10

Synonyms

ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL)
TRITON X-100

Systematic names

ProgramVersionName
ACDLabs 10.04 29-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol
OpenEye OEToolkits 1.5.0 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]ethanol

Formula

C34 H62 O11

Formal charge

0

Molecular weight

646.849 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
SMILES CACTVS 3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES CACTVS 3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

IUPAC InChI

InChI=1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3

IUPAC InChI key

IVKNZCBNXPYYKL-UHFFFAOYSA-N
OXN

wwPDB Information

Atom count

107 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned