Chemical Components in the PDB

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TRT : Summary

Code

TRT

One-letter code

X

Molecule name

FRAGMENT OF TRITON X-100

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(1,1,3,3-tetramethylbutyl)benzene
OpenEye OEToolkits 1.5.0 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene

Formula

C21 H36 O4

Formal charge

0

Molecular weight

352.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC
SMILES CACTVS 3.341 COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC
Canonical SMILES CACTVS 3.341 COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC

IUPAC InChI

InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

IUPAC InChI key

HEUDUECKTWTQQR-UHFFFAOYSA-N
TRT

wwPDB Information

Atom count

61 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned