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6FS : Summary
Code 
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6FS
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One-letter code 
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X
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Molecule name 
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N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
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Systematic names 
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Formula 
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C21 H25 N O8 S
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Formal charge 
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0
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Molecular weight 
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451.49 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC |
SMILES
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CACTVS |
3.385 |
COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC |
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IUPAC InChI  | InChI=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+ |
IUPAC InChI key  | OWBFCJROIKNMGD-BQYQJAHWSA-N |
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wwPDB Information |
Atom count 
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56 (31 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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non-polymer
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2016-03-31
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Last modified at 
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2016-04-29
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Status 
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Released
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Obsoleted 
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Not Assigned
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