Chemical Components in the PDB

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TXM : Summary

Code

TXM

One-letter code

X

Molecule name

(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-3-methyl-2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]butanoic acid

Formula

C20 H18 O3 S

Formal charge

0

Molecular weight

338.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C
SMILES CACTVS 3.385 CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O

IUPAC InChI

InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1

IUPAC InChI key

FTQGKZDOBXOFOX-SFHVURJKSA-N
TXM

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-02

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned