Chemical Components in the PDB

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MWP : Summary

Code

MWP

One-letter code

X

Molecule name

1-benzothiophen-6-amine 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-benzothiophen-6-amine 1,1-dioxide
OpenEye OEToolkits 1.7.6 1,1-bis(oxidanylidene)-1-benzothiophen-6-amine

Formula

C8 H7 N O2 S

Formal charge

0

Molecular weight

181.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)c1cc(ccc1C=C2)N
SMILES CACTVS 3.370 Nc1ccc2C=C[S](=O)(=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1N)S(=O)(=O)C=C2
Canonical SMILES CACTVS 3.370 Nc1ccc2C=C[S](=O)(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1N)S(=O)(=O)C=C2

IUPAC InChI

InChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2

IUPAC InChI key

KRUCRVZSHWOMHC-UHFFFAOYSA-N
MWP

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned