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- ChemComp-7ZR: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZR
NameName: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Synonyms: Ro 61-8048

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Chemical information

Composition
Formula: C17H15N3O6S2 / Number of atoms: 43 / Formula weight: 421.448 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ZR / Ideal coordinates details: Corina
History
Create componentFeb 23, 2017
Initial releaseDec 27, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / PubChem / PubChem_TPharma / 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

CACTVS 3.385COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)

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InChIKey

InChI 1.03NDPBMCKQJOZAQX-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5x6q:
Crystal structure of Pseudomonas fluorescens KMO in complex with Ro 61-8048

PDB-5x6r:
Crystal structure of Saccharomyces cerevisiae KMO in complex with Ro 61-8048

PDB-5y66:
Crystal structure of Pseudomonas fluorescens Kynurenine 3-monooxygenase in complex with L-KYN and Ro61-8048

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