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- ChemComp-94J: N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide) -

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Basic information

EntryDatabase: PDB chemical components / ID: 94J
NameName: N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)

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Chemical information

Composition
Formula: C19H22Cl2N4O6S2 / Number of atoms: 55 / Formula weight: 537.437 / Formal charge: 0
Others

5pzw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PZW
History
Create componentApr 3, 2017
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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)(NCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O
CACTVS 3.385Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H22Cl2N4O6S2/c20-14-6-4-8-16(12-14)32(28,29)24-18(26)22-10-2-1-3-11-23-19(27)25-33(30,31)17-9-5-7-15(21)13-17/h4-9,12-13H,1-3,10-11H2,(H2,22,24,26)(H2,23,25,27)

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InChIKey

InChI 1.03XAVDNDBFEDIDHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
OpenEye OEToolkits 2.0.61-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea

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PDB entries

Showing all 1 items

PDB-5pzw:
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-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea

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