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- ChemComp-6FS: N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6FS
NameName: N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

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Chemical information

Composition
Formula: C21H25NO8S / Number of atoms: 56 / Formula weight: 451.49 / Formal charge: 0
Others

5j2r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J2R
History
Create componentMar 31, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / 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 12.01c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC
CACTVS 3.385COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
OpenEye OEToolkits 2.0.4COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
OpenEye OEToolkits 2.0.4COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC

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InChI

InChI 1.03InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+

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InChIKey

InChI 1.03OWBFCJROIKNMGD-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
OpenEye OEToolkits 2.0.42-[[2-methoxy-5-[[(~{E})-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]ethanoic acid

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PDB entries

Showing all 3 items

PDB-5j18:
Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I)

PDB-5j2r:
Solution structure of Ras Binding Domain (RBD) of B-Raf

PDB-5ov7:
tubulin - rigosertib complex

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