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Summary Geometry Related PDB entries

96J

Summary

Name:	N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
Formula:	C12 H12 Br N3 O3 S2
Formal charge:	0
Formula weight:	390.276 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
OpenEye OEToolkits	2.0.6	1-(4-bromanyl-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(Nc1c(c(ns1)C)Br)NS(c2cc(C)ccc2)(=O)=O
InChI	InChI	1.03	InChI=1S/C12H12BrN3O3S2/c1-7-4-3-5-9(6-7)21(18,19)16-12(17)14-11-10(13)8(2)15-20-11/h3-6H,1-2H3,(H2,14,16,17)
InChIKey	InChI	1.03	VHHHRTHSENFAMN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br
SMILES	CACTVS	3.385	Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br

218853

数据于2024-04-24公开中

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