Chemical Components in the PDB

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A1H0L : Summary

Code

A1H0L

One-letter code

X

Molecule name

2-(1-benzothiophen-3-yl)ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(1-benzothiophen-3-yl)ethanoic acid

Formula

C10 H8 O2 S

Formal charge

0

Molecular weight

192.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)Cc1csc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(cs2)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1csc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(cs2)CC(=O)O

IUPAC InChI

InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)

IUPAC InChI key

VFZQJKXVHYZXMM-UHFFFAOYSA-N
A1H0L

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-15

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned