Chemical Components in the PDB

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GFW : Summary

Code

GFW

One-letter code

X

Molecule name

ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate

Formula

C18 H24 N2 O4 S2

Formal charge

0

Molecular weight

396.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(C)C
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C
Canonical SMILES CACTVS 3.385 CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C

IUPAC InChI

InChI=1S/C18H24N2O4S2/c1-4-24-18(21)11-17-20-16(12-25-17)14-5-7-15(8-6-14)26(22,23)19-10-9-13(2)3/h5-8,12-13,19H,4,9-11H2,1-3H3

IUPAC InChI key

BNWOHTVYARXZJA-UHFFFAOYSA-N
GFW

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-17

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned