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Summary Geometry Related PDB entries

ON6

Summary

Name:	(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one
Formula:	C22 H15 Cl2 N2 O6 S2
Formal charge:	0
Formula weight:	538.4 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[[4-oxidanyl-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methylidene]-4~{H}-1,4-benzothiazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H15Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)(H,29,30)/b21-9-
InChIKey	InChI	1.03	VUSCGLBHGBXFCC-NKVSQWTQSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(\C=C2/Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N](O)=O
SMILES	CACTVS	3.385	Oc1ccc(C=C2Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N](O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)/C(=C/c4ccc(c(c4)[N](=O)O)O)/S3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)C(=Cc4ccc(c(c4)[N](=O)O)O)S3)Cl

220113

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