Chemical Components in the PDB

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6FS : Summary

Code

6FS

One-letter code

X

Molecule name

N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
OpenEye OEToolkits 2.0.4 2-[[2-methoxy-5-[[(~{E})-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]ethanoic acid

Formula

C21 H25 N O8 S

Formal charge

0

Molecular weight

451.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC
SMILES 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

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
6FS

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-31

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned