Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RTE : Summary

Code

RTE

One-letter code

X

Molecule name

3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid

Synonyms

4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
OpenEye OEToolkits 2.0.6 3-[[6-(4-chloranyl-3-fluoranyl-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

Formula

C22 H16 Cl F N2 O4

Formal charge

0

Molecular weight

426.825 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl
SMILES CACTVS 3.385 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
SMILES OpenEye OEToolkits 2.0.6 Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl
Canonical SMILES CACTVS 3.385 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl

IUPAC InChI

InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)

IUPAC InChI key

QCDBYUFGXWPSLV-UHFFFAOYSA-N
RTE

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned