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Summary Geometry Related PDB entries

OBR

Summary

Name:	(4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
Formula:	C13 H11 F5 N4 S
Formal charge:	0
Formula weight:	350.31 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
OpenEye OEToolkits	2.0.7	7-methyl-~{N}-[4-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]imidazo[1,2-a]pyrimidin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FS(F)(F)(F)(F)c1ccc(cc1)Nc1cc(C)nc2nccn12
InChI	InChI	1.03	InChI=1S/C13H11F5N4S/c1-9-8-12(22-7-6-19-13(22)20-9)21-10-2-4-11(5-3-10)23(14,15,16,17)18/h2-8,21H,1H3
InChIKey	InChI	1.03	WQQKDMYAYLYJLV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3ccnc3n1
SMILES	CACTVS	3.385	Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3ccnc3n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2ccnc2n1)Nc3ccc(cc3)S(F)(F)(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2ccnc2n1)Nc3ccc(cc3)S(F)(F)(F)(F)F

226262

PDB entries from 2024-10-16

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