Chemical Components in the PDB

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2G1 : Summary

Code

2G1

One-letter code

X

Molecule name

4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 4-(2-methyl-1,3-thiazol-4-yl)-N-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

Formula

C13 H13 F3 N2 O2 S2

Formal charge

0

Molecular weight

350.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)CCNS(=O)(=O)c2ccc(c1nc(sc1)C)cc2
SMILES CACTVS 3.385 Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F)F

IUPAC InChI

InChI=1S/C13H13F3N2O2S2/c1-9-18-12(8-21-9)10-2-4-11(5-3-10)22(19,20)17-7-6-13(14,15)16/h2-5,8,17H,6-7H2,1H3

IUPAC InChI key

IQNRYHOPUGEBMI-UHFFFAOYSA-N
2G1

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-13

Last modified at

2014-06-20

Status

Released

Obsoleted

Not Assigned