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- ChemComp-7GC: 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7GC
NameName: 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide
Synonyms: 4-methyl-N-[(1,3-thiazol-2-yl)carbamoyl]benzene-1-sulfonamide

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Chemical information

Composition
Formula: C11H11N3O3S2 / Number of atoms: 30 / Formula weight: 297.353 / Formal charge: 0
Others

5to9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7GC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TO9
History
Create componentOct 19, 2016
Initial releaseApr 18, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / CompTox / PubChem / 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

ACDLabs 12.01Cc1ccc(cc1)S(NC(Nc2sccn2)=O)(=O)=O
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2sccn2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2nccs2

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2sccn2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2nccs2

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InChI

InChI 1.03InChI=1S/C11H11N3O3S2/c1-8-2-4-9(5-3-8)19(16,17)14-10(15)13-11-12-6-7-18-11/h2-7H,1H3,(H2,12,13,14,15)

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InChIKey

InChI 1.03ZXPLKYLPCUVOFS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-N-[(1,3-thiazol-2-yl)carbamoyl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.61-(4-methylphenyl)sulfonyl-3-(1,3-thiazol-2-yl)urea

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PDB entries

Showing all 1 items

PDB-5vck:
HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite

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