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Summary Geometry Related PDB entries

NVH

Summary

Name:	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
Formula:	C19 H13 F3 N4 O5 S2
Formal charge:	0
Formula weight:	498.456 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H13F3N4O5S2/c1-32(28,29)13-7-12(8-23-9-13)26-19(27)25(10-14-15(21)5-11(20)6-16(14)22)18-17(33(26,30)31)3-2-4-24-18/h2-9H,10H2,1H3
InChIKey	InChI	1.03	LWKUASRJTUZHSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(cnc1)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cc(cnc1)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F

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