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Summary Geometry Related PDB entries

5NQ

Summary

Name:	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
Formula:	C23 H32 N8 O2 S
Formal charge:	0
Formula weight:	484.618 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)
InChIKey	InChI	1.03	FTDVJTZJKKOHSY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
SMILES	CACTVS	3.385	CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C
SMILES	OpenEye OEToolkits	2.0.4	CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C

221716

PDB entries from 2024-06-26

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