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- ChemComp-54T: 6-chloro-1,3-benzothiazol-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 54T
NameName: 6-chloro-1,3-benzothiazol-2-amine

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Chemical information

Composition
Formula: C7H5ClN2S / Number of atoms: 16 / Formula weight: 184.646 / Formal charge: 0
Others

5cu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 54T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CU8
History
Create componentJul 24, 2015
Initial releaseSep 9, 2015
External linksUniChem / ChemSpider / 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 12.01n2c1c(cc(cc1)Cl)sc2N
CACTVS 3.385Nc1sc2cc(Cl)ccc2n1
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)sc(n2)N

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SMILES CANONICAL

CACTVS 3.385Nc1sc2cc(Cl)ccc2n1
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)sc(n2)N

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InChI

InChI 1.03InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)

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InChIKey

InChI 1.03VMNXKIDUTPOHPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-1,3-benzothiazol-2-amine
OpenEye OEToolkits 1.9.26-chloranyl-1,3-benzothiazol-2-amine

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PDB entries

Showing all 2 items

PDB-5cu8:
Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 2-Amino-6-chlorobenzothiazole (SGC - Diamond I04-1 fragment screening)

PDB-5ruf:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016989831

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