Chemical Components in the PDB

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TQM : Summary

Code

TQM

One-letter code

X

Molecule name

{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
OpenEye OEToolkits 2.0.7 2-[5-(3-fluorophenyl)-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid

Formula

C22 H13 F O3 S

Formal charge

0

Molecular weight

376.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F
SMILES CACTVS 3.385 OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O

IUPAC InChI

InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)

IUPAC InChI key

UCTKHHLIAARERD-UHFFFAOYSA-N
TQM

wwPDB Information

Atom count

40 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-30

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned