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Summary Geometry Related PDB entries

EFM

Summary

Name:	5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide
Formula:	C18 H19 Br N2 O6 S
Formal charge:	0
Formula weight:	471.322 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc2cc1NC(=O)C(Oc1cc2NS(=O)(c3cc(Br)ccc3OC)=O)(C)C
InChI	InChI	1.03	InChI=1S/C18H19BrN2O6S/c1-18(2)17(22)20-11-8-14(26-4)12(9-15(11)27-18)21-28(23,24)16-7-10(19)5-6-13(16)25-3/h5-9,21H,1-4H3,(H,20,22)
InChIKey	InChI	1.03	BVPMJOFBUGYDAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
SMILES	CACTVS	3.385	COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C

219140

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