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Summary Geometry Related PDB entries

A1ID0

Summary

Name:	5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide
Formula:	C17 H25 F3 N2 O4 S2
Formal charge:	0
Formula weight:	442.517 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H25F3N2O4S2/c1-3-5-11(6-4-2)7-8-22-9-10-27(23,24)17-13(19)12(18)16(28(21,25)26)14(20)15(17)22/h11H,3-10H2,1-2H3,(H2,21,25,26)
InChIKey	InChI	1.06	BFSGZHXGPMXLFZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC(CCC)CCN1CC[S](=O)(=O)c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O
SMILES	CACTVS	3.385	CCCC(CCC)CCN1CC[S](=O)(=O)c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F)S(=O)(=O)N)F
SMILES	OpenEye OEToolkits	2.0.7	CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F)S(=O)(=O)N)F

250835

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