Chemical Components in the PDB

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T4X : Summary

Code

T4X

One-letter code

X

Molecule name

3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid

Formula

C14 H9 F3 O4

Formal charge

0

Molecular weight

298.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F

IUPAC InChI

InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)

IUPAC InChI key

GTYQGKSQYCEYBH-UHFFFAOYSA-N
T4X

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-20

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned