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Summary Geometry Related PDB entries

A1IZR

Summary

Name:	4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]-2,6-bis(chloranyl)phenol
Formula:	C16 H15 Cl2 N3 O3 S
Formal charge:	0
Formula weight:	400.28 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]-2,6-bis(chloranyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15Cl2N3O3S/c1-8(2)9-3-4-13-14(5-9)25(23,24)21-16(20-13)19-10-6-11(17)15(22)12(18)7-10/h3-8,22H,1-2H3,(H2,19,20,21)
InChIKey	InChI	1.06	MZBADMWUAMNYAJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3cc(Cl)c(O)c(Cl)c3
SMILES	CACTVS	3.385	CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3cc(Cl)c(O)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3cc(c(c(c3)Cl)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3cc(c(c(c3)Cl)O)Cl

251801

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