Chemical Components in the PDB

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ND8 : Summary

Code

ND8

One-letter code

X

Molecule name

benzothiophene 2 carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-benzothiophene-2-carboxylic acid

Formula

C9 H6 O2 S

Formal charge

0

Molecular weight

178.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1sc2ccccc2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(s2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1sc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(s2)C(=O)O

IUPAC InChI

InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)

IUPAC InChI key

DYSJMQABFPKAQM-UHFFFAOYSA-N
ND8

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-22

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned