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- ChemComp-UT2: N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: UT2
NameName: N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide
Synonyms: ~{N}-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-nitro-thiophene-2-carboxamide; N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-nitro-thiophene-2-carboxamide

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Chemical information

Composition
Formula: C19H17N3O7S2 / Number of atoms: 48 / Formula weight: 463.484 / Formal charge: 0
Others

7nvp

Type: non-polymer / PDB classification: HETAIN / Three letter code: UT2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NVP
History
Create componentMar 16, 2021
Initial releaseMar 30, 2022
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

CACTVS 3.385COc1ccc(N[S](=O)(=O)c2cc(NC(=O)c3sc(cc3)[N](=O)=O)ccc2OC)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NS(=O)(=O)c2cc(ccc2OC)NC(=O)c3ccc(s3)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(N[S](=O)(=O)c2cc(NC(=O)c3sc(cc3)[N](=O)=O)ccc2OC)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NS(=O)(=O)c2cc(ccc2OC)NC(=O)c3ccc(s3)N(=O)=O

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InChI

InChI 1.03InChI=1S/C19H17N3O7S2/c1-28-14-6-3-12(4-7-14)21-31(26,27)17-11-13(5-8-15(17)29-2)20-19(23)16-9-10-18(30-16)22(24)25/h3-11,21H,1-2H3,(H,20,23)

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InChIKey

InChI 1.03DYOXCKGIGMXWNR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nvp:
Trypanothione reductase from Trypanosoma brucei in complex with N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide

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