Chemical Components in the PDB

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TXO : Summary

Code

TXO

One-letter code

X

Molecule name

5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 5-phenoxy-2-(trifluoromethyl)-6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carboxylic acid

Formula

C15 H9 F6 N O4

Formal charge

0

Molecular weight

381.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)Oc1ccccc1
SMILES CACTVS 3.385 OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(Oc2ccccc2)c(OCC(F)(F)F)nc1C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O

IUPAC InChI

InChI=1S/C15H9F6NO4/c16-14(17,18)7-25-12-10(26-8-4-2-1-3-5-8)6-9(13(23)24)11(22-12)15(19,20)21/h1-6H,7H2,(H,23,24)

IUPAC InChI key

XNHJSACITZKERU-UHFFFAOYSA-N
TXO

wwPDB Information

Atom count

35 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned