Chemical Components in the PDB

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MSZ : Summary

Code

MSZ

One-letter code

X

Molecule name

(2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanoic acid

Formula

C15 H10 Cl F3 O3

Formal charge

0

Molecular weight

330.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)O[C@@H](c2ccc(cc2)Cl)C(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m0/s1

IUPAC InChI key

DDTQLPXXNHLBAB-ZDUSSCGKSA-N
MSZ

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned