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Summary Geometry Related PDB entries

XTI

Summary

Name:	6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine
Synonyms:	Aplithianine A
Formula:	C13 H13 N7 S
Formal charge:	0
Formula weight:	299.354 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine
OpenEye OEToolkits	2.0.7	6-(3-methylimidazol-4-yl)-4-(9~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12
InChI	InChI	1.06	InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18)
InChIKey	InChI	1.06	IEDDDZFQZKDRBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34
SMILES	CACTVS	3.385	Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3
SMILES	OpenEye OEToolkits	2.0.7	Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3

222415

PDB entries from 2024-07-10

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