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- ChemComp-93Y: N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide) -

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Basic information

EntryDatabase: PDB chemical components / ID: 93Y
NameName: N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)

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Chemical information

Composition
Formula: C20H24Cl2N4O6S2 / Number of atoms: 58 / Formula weight: 551.464 / Formal charge: 0
Others

5pzs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 93Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PZS
History
Create componentApr 3, 2017
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01C(=O)(NCCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O
CACTVS 3.385Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

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InChI

InChI 1.03InChI=1S/C20H24Cl2N4O6S2/c21-15-7-5-9-17(13-15)33(29,30)25-19(27)23-11-3-1-2-4-12-24-20(28)26-34(31,32)18-10-6-8-16(22)14-18/h5-10,13-14H,1-4,11-12H2,(H2,23,25,27)(H2,24,26,28)

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InChIKey

InChI 1.03QXFHDZXCDGQHJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
OpenEye OEToolkits 2.0.61-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea

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PDB entries

Showing all 1 items

PDB-5pzs:
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-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea

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