Chemical Components in the PDB

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X0U : Summary

Code

X0U

One-letter code

X

Molecule name

6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine
OpenEye OEToolkits 1.6.1 6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine

Formula

C9 H8 N2 O2 S

Formal charge

0

Molecular weight

208.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O2c3cc1sc(nc1cc3OCC2)N
SMILES CACTVS 3.352 Nc1sc2cc3OCCOc3cc2n1
SMILES OpenEye OEToolkits 1.6.1 c1c2c(cc3c1OCCO3)sc(n2)N
Canonical SMILES CACTVS 3.352 Nc1sc2cc3OCCOc3cc2n1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1c2c(cc3c1OCCO3)sc(n2)N

IUPAC InChI

InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)

IUPAC InChI key

IURPFIBKOPUBIT-UHFFFAOYSA-N
X0U

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned