Chemical Components in the PDB

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IQ2 : Summary

Code

IQ2

One-letter code

X

Molecule name

2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide

Formula

C11 H10 N2 O5 S2

Formal charge

0

Molecular weight

314.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C11H10N2O5S2/c1-2-3-6-13-11(14)9-5-4-8(19(12,15)16)7-10(9)20(13,17)18/h4-5,7H,6H2,1H3,(H2,12,15,16)

IUPAC InChI key

USAULQUNAYKUMD-UHFFFAOYSA-N
IQ2

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-02

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned