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Summary Geometry Related PDB entries

EFN

Summary

Name:	5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
Formula:	C17 H17 Br N2 O6 S
Formal charge:	0
Formula weight:	457.296 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide
OpenEye OEToolkits	2.0.6	5-bromanyl-~{N}-(2,2-dimethyl-6-oxidanyl-3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)-2-methoxy-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O
InChI	InChI	1.03	InChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22)
InChIKey	InChI	1.03	IYRFDVHTCZXWCB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O
SMILES	CACTVS	3.385	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C

218853

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