Chemical Components in the PDB

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A1H0K : Summary

Code

A1H0K

One-letter code

X

Molecule name

6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-iodanyl-1,3-benzothiazol-2-amine

Formula

C7 H5 I N2 S

Formal charge

0

Molecular weight

276.097 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1sc2cc(I)ccc2n1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1I)sc(n2)N
Canonical SMILES CACTVS 3.385 Nc1sc2cc(I)ccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1I)sc(n2)N

IUPAC InChI

InChI=1S/C7H5IN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)

IUPAC InChI key

WMKLSFIAHMBOTP-UHFFFAOYSA-N
A1H0K

wwPDB Information

Atom count

16 (11 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