Chemical Components in the PDB

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4TX : Summary

Code

4TX

One-letter code

X

Molecule name

5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
OpenEye OEToolkits 1.9.2 5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid

Formula

C15 H22 O3

Formal charge

0

Molecular weight

250.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(OCCCC(C(=O)O)(C)C)c(ccc1C)C
SMILES CACTVS 3.385 Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C
Canonical SMILES CACTVS 3.385 Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)OCCCC(C)(C)C(=O)O)C

IUPAC InChI

InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

IUPAC InChI key

HEMJJKBWTPKOJG-UHFFFAOYSA-N
4TX

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-27

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned