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- ChemComp-XLP: 1,3-benzothiazole-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: XLP
NameName: 1,3-benzothiazole-6-carboxylic acid

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Chemical information

Composition
Formula: C8H5NO2S / Number of atoms: 17 / Formula weight: 179.196 / Formal charge: 0
Others

5s8g

Type: non-polymer / PDB classification: HETAIN / Three letter code: XLP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S8G
History
Create componentDec 18, 2020
Initial releaseJan 13, 2021
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 12.01n1csc2cc(C(O)=O)ccc12
CACTVS 3.385OC(=O)c1ccc2ncsc2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)scn2

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc2ncsc2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)scn2

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InChI

InChI 1.03InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)

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InChIKey

InChI 1.03DMPZJACLHDWUFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-benzothiazole-6-carboxylic acid
OpenEye OEToolkits 2.0.71,3-benzothiazole-6-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5s8g:
XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00804d (space group C2)

PDB-5s9g:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material

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