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- ChemComp-R15: N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide) -

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Basic information

EntryDatabase: PDB chemical components / ID: R15
NameName: N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)

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Chemical information

Composition
Formula: C21H26Cl2N4O6S2 / Number of atoms: 61 / Formula weight: 565.49 / Formal charge: 0
Others

2jjk

Type: non-polymer / Three letter code: R15 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JJK
History
Create componentApr 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(Cl)c2
CACTVS 3.341Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

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InChI

InChI 1.03InChI=1S/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)

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InChIKey

InChI 1.03WYYQITAYQRQOJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
OpenEye OEToolkits 1.5.01-(3-chlorophenyl)sulfonyl-3-[7-[(3-chlorophenyl)sulfonylcarbamoylamino]heptyl]urea

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PDB entries

Showing all 1 items

PDB-2jjk:
FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR

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