Chemical Components in the PDB

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GHN : Summary

Code

GHN

One-letter code

X

Molecule name

ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate

Systematic names

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

Formula

C16 H17 F3 N2 O4 S2

Formal charge

0

Molecular weight

422.442 Da

SMILES

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

IUPAC InChI

InChI=1S/C16H17F3N2O4S2/c1-2-25-15(22)9-14-21-13(10-26-14)11-3-5-12(6-4-11)27(23,24)20-8-7-16(17,18)19/h3-6,10,20H,2,7-9H2,1H3

IUPAC InChI key

BOOGQWHJJOHPJE-UHFFFAOYSA-N
GHN

wwPDB Information

Atom count

44 (27 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