Chemical Components in the PDB

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SJY : Summary

Code

SJY

One-letter code

X

Molecule name

2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid

Formula

C17 H12 O3 S

Formal charge

0

Molecular weight

296.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O

IUPAC InChI

InChI=1S/C17H12O3S/c1-11-4-6-15-13(9-11)14(10-17(18)19)16(20-15)7-5-12-3-2-8-21-12/h2-4,6,8-9H,10H2,1H3,(H,18,19)

IUPAC InChI key

IEIHBCBAJNGRHJ-UHFFFAOYSA-N
SJY

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-10

Last modified at

2021-03-05

Status

Released

Obsoleted

Not Assigned