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- ChemComp-41F: N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 41F
NameName: N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide

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Chemical information

Composition
Formula: C17H17N5OS / Number of atoms: 41 / Formula weight: 339.415 / Formal charge: 0
Others

4xjl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 41F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XJL
History
Create componentJan 9, 2015
Initial releaseJan 20, 2016
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 12.01O=C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3
CACTVS 3.385O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4

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InChI

InChI 1.03InChI=1S/C17H17N5OS/c23-17(18-13-6-7-16-15(12-13)19-20-24-16)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,18,23)

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InChIKey

InChI 1.03FFLVDHOMQBCRBY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
OpenEye OEToolkits 1.9.2N-(1,2,3-benzothiadiazol-5-yl)-4-phenyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4xjl:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound

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