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Summary Geometry Related PDB entries

2R2

Summary

Name:	[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
Formula:	C17 H19 F3 N4 O4 S
Formal charge:	0
Formula weight:	432.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
OpenEye OEToolkits	1.9.2	[4-(2-methoxyethyl)piperazin-1-yl]-[6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3
InChI	InChI	1.03	InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
InChIKey	InChI	1.03	AOMUWGOWJLARPE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
SMILES	CACTVS	3.385	COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F

221716

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