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Summary Geometry Related PDB entries

O1V

Summary

Name:	2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
Formula:	C17 H19 N5 O S
Formal charge:	0
Formula weight:	341.431 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	2.0.7	2-[(2~{S})-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1~{H}-pyrazol-4-yl)-3~{H}-thieno[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c(cn1)c2sc3c(c2)N=C(NC3=O)C5CC4CCN5CC4)C
InChI	InChI	1.03	InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
InChIKey	InChI	1.03	XGVXKJKTISMIOW-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[C@@H]4CC5CCN4CC5
SMILES	CACTVS	3.385	Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)[CH]4CC5CCN4CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)C4CC5CCN4CC5

218853

数据于2024-04-24公开中

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