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Summary Geometry Related PDB entries

A1I0K

Summary

Name:	4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]benzoic acid
Formula:	C17 H17 N3 O4 S
Formal charge:	0
Formula weight:	359.4 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]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H17N3O4S/c1-10(2)12-5-8-14-15(9-12)25(23,24)20-17(19-14)18-13-6-3-11(4-7-13)16(21)22/h3-10H,1-2H3,(H,21,22)(H2,18,19,20)
InChIKey	InChI	1.06	XHDRFBQZXYWJHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3ccc(cc3)C(O)=O
SMILES	CACTVS	3.385	CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3ccc(cc3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3ccc(cc3)C(=O)O

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