Chemical Components in the PDB

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2D1 : Summary

Code

2D1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

Formula

C15 H20 N2 O2 S2

Formal charge

0

Molecular weight

324.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
SMILES CACTVS 3.385 CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C
Canonical SMILES CACTVS 3.385 CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C

IUPAC InChI

InChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3

IUPAC InChI key

SJDLWXZLGFYUCC-UHFFFAOYSA-N
2D1

wwPDB Information

Atom count

41 (21 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