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Summary Geometry Related PDB entries

XU0

Summary

Name:	6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine
Formula:	C13 H12 Br N7 S
Formal charge:	0
Formula weight:	378.25 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine
OpenEye OEToolkits	2.0.7	6-(5-bromanyl-3-methyl-imidazol-4-yl)-4-(7~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12
InChI	InChI	1.06	InChI=1S/C13H12BrN7S/c1-20-7-19-11(14)10(20)8-4-21(2-3-22-8)13-9-12(16-5-15-9)17-6-18-13/h4-7H,2-3H2,1H3,(H,15,16,17,18)
InChIKey	InChI	1.06	PKNMXSKJZWOKSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34
SMILES	CACTVS	3.385	Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3)Br
SMILES	OpenEye OEToolkits	2.0.7	Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3)Br

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