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Summary Geometry Related PDB entries

2D1

Summary

Name:	N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
Formula:	C15 H20 N2 O2 S2
Formal charge:	0
Formula weight:	324.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
InChI	InChI	1.03	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
InChIKey	InChI	1.03	SJDLWXZLGFYUCC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
SMILES	CACTVS	3.385	CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C

222415

數據於2024-07-10公開中

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