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- ChemComp-X0U: 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: X0U
NameName: 6,7-dihydro[1,4]dioxino[2,3-F][1,3]benzothiazol-2-amine

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Chemical information

Composition
Formula: C9H8N2O2S / Number of atoms: 22 / Formula weight: 208.237 / Formal charge: 0
Others

2x0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X0U
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.352Nc1sc2cc3OCCOc3cc2n1
OpenEye OEToolkits 1.6.1c1c2c(cc3c1OCCO3)sc(n2)N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03IURPFIBKOPUBIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine
OpenEye OEToolkits 1.6.16,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine

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PDB entries

Showing all 1 items

PDB-2x0u:
STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO A 2-amino substituted benzothiazole scaffold

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