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- ChemComp-95M: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 95M
NameName: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C12H14BrN3O3S3 / Number of atoms: 36 / Formula weight: 424.357 / Formal charge: 0
Others

5q03

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 95M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q03
History
Create componentApr 3, 2017
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C(=O)(NS(c1sc(CC(C)C)cc1)(=O)=O)Nc2sc(Br)cn2
CACTVS 3.385CC(C)Cc1sc(cc1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1sc(cc1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br

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InChI

InChI 1.03InChI=1S/C12H14BrN3O3S3/c1-7(2)5-8-3-4-10(20-8)22(18,19)16-11(17)15-12-14-6-9(13)21-12/h3-4,6-7H,5H2,1-2H3,(H2,14,15,16,17)

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InChIKey

InChI 1.03ZCLMGAPJJHGZCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
OpenEye OEToolkits 2.0.61-(5-bromanyl-1,3-thiazol-2-yl)-3-[5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea

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PDB entries

Showing all 1 items

PDB-5q03:
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methylpropyl)thiophen-2-yl]sulfonylurea

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