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Summary Geometry Related PDB entries

9JS

Summary

Name:	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide
Formula:	C17 H15 N5 O3 S
Formal charge:	0
Formula weight:	369.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide
OpenEye OEToolkits	2.0.6	4-[[5-[(4-methyl-3-oxidanyl-phenyl)amino]-4-oxidanylidene-1,2,6-thiadiazin-3-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(O)c(ccc1NC=3C(C(Nc2ccc(C(=O)N)cc2)=NSN=3)=O)C
InChI	InChI	1.03	InChI=1S/C17H15N5O3S/c1-9-2-5-12(8-13(9)23)20-17-14(24)16(21-26-22-17)19-11-6-3-10(4-7-11)15(18)25/h2-8,23H,1H3,(H2,18,25)(H,19,21)(H,20,22)
InChIKey	InChI	1.03	DHBUOVPLOHMOJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)cc1O
SMILES	CACTVS	3.385	Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1O)NC2=NSN=C(C2=O)Nc3ccc(cc3)C(=O)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1O)NC2=NSN=C(C2=O)Nc3ccc(cc3)C(=O)N

227111

数据于2024-11-06公开中

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