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Summary Geometry Related PDB entries

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Summary

Name:	4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
Formula:	C15 H13 N5 O2 S
Formal charge:	0
Formula weight:	327.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
OpenEye OEToolkits	1.7.0	4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
SMILES_CANONICAL	CACTVS	3.370	Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
SMILES	CACTVS	3.370	Cc1sc(c(C)n1)c2ccnc(Nc3cccc(c3)[N+]([O-])=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
InChIKey	InChI	1.03	DEIGLICSSNUYPO-UHFFFAOYSA-N

221716

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