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Summary Geometry Related PDB entries

ON6

Summary

Name:	(2Z)-6-[(2,6-dichlorophenyl)methanesulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-2H-1,4-benzothiazin-3(4H)-one
Formula:	C22 H14 Cl2 N2 O6 S2
Formal charge:	0
Formula weight:	537.392 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2Z)-6-[(2,6-dichlorophenyl)methanesulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-2H-1,4-benzothiazin-3(4H)-one
OpenEye OEToolkits	3.1.0.0	(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[(3-nitro-4-oxidanyl-phenyl)methylidene]-4~{H}-1,4-benzothiazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(Cl)c1CS(=O)(=O)c1ccc2S\C(=C/c3ccc(O)c(c3)[N+]([O-])=O)C(=O)Nc2c1
InChI	InChI	1.06	InChI=1S/C22H14Cl2N2O6S2/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)/b21-9-
InChIKey	InChI	1.06	DOMBZVXKSRQDOJ-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	3.1.0.0	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	3.1.0.0	c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)C(=Cc4ccc(c(c4)[N+](=O)[O-])O)S3)Cl

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PDB entries from 2026-06-17

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