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- ChemComp-DWK: [2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: DWK
NameName: [2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid

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Chemical information

Composition
Formula: C40H48N4O15P2 / Number of atoms: 109 / Formula weight: 886.774 / Formal charge: 0
Others

6fnc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FNC
History
Create componentFeb 3, 2018
Initial releaseJul 4, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
OpenEye OEToolkits 2.0.6c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
OpenEye OEToolkits 2.0.6c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C40H48N4O15P2/c45-37(27-58-33-10-1-3-12-35(33)60(49,50)51)43-31-16-14-29(15-17-31)39(47)41-18-6-20-55-22-24-57-25-23-56-21-7-19-42-40(48)30-8-5-9-32(26-30)44-38(46)28-59-34-11-2-4-13-36(34)61(52,53)54/h1-5,8-17,26H,6-7,18-25,27-28H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H2,49,50,51)(H2,52,53,54)

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InChIKey

InChI 1.03UMUYNCNMFPOMAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6fnc:
Mono- and bivalent 14-3-3 inhibitors for characterizing supramolecular lysine-PEG interactions in proteins

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