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- ChemComp-NNE: N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: NNE
NameName: N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}

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Chemical information

Composition
Formula: C30H32Cl4N2O6 / Number of atoms: 74 / Formula weight: 658.397 / Formal charge: 0
Others

5hwl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NNE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HWL
History
Create componentAug 19, 2016
Initial releaseNov 8, 2017
External linksUniChem / ChemSpider / PubChem / 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=C(/C(c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(COc2ccc(c(c2Cl)Cl)C(=O)/C(CC)=C)=O)=O)CC
CACTVS 3.385CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl
OpenEye OEToolkits 2.0.5CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC

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SMILES CANONICAL

CACTVS 3.385CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl
OpenEye OEToolkits 2.0.5CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)NCCCCNC(=O)COc2ccc(c(c2Cl)Cl)C(=O)C(=C)CC

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InChI

InChI 1.03InChI=1S/C30H32Cl4N2O6/c1-5-17(3)29(39)19-9-11-21(27(33)25(19)31)41-15-23(37)35-13-7-8-14-36-24(38)16-42-22-12-10-20(26(32)28(22)34)30(40)18(4)6-2/h9-12H,3-8,13-16H2,1-2H3,(H,35,37)(H,36,38)

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InChIKey

InChI 1.03DJUYDJABFNZJNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}
OpenEye OEToolkits 2.0.52-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]-~{N}-[4-[2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoylamino]butyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5hwl:
Human glutathione s-transferase Mu2 complexed with BDEA, monoclinic crystal form

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