Chemical Components in the PDB

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XO9 : Summary

Code

XO9

One-letter code

X

Molecule name

1,3-benzothiazole-2(3H)-thione

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-benzothiazole-2(3H)-thione
OpenEye OEToolkits 2.0.7 3~{H}-1,3-benzothiazole-2-thione

Formula

C7 H5 N S2

Formal charge

0

Molecular weight

167.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1Nc2ccccc2S1
SMILES CACTVS 3.385 S=C1Nc2ccccc2S1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)NC(=S)S2
Canonical SMILES CACTVS 3.385 S=C1Nc2ccccc2S1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)NC(=S)S2

IUPAC InChI

InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

IUPAC InChI key

YXIWHUQXZSMYRE-UHFFFAOYSA-N
XO9

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-02

Last modified at

2023-11-02

Status

Released

Obsoleted

Not Assigned