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Summary Geometry Related PDB entries

X1A

Summary

Name:	N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
Formula:	C18 H22 N8 O S
Formal charge:	0
Formula weight:	398.485 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[5-[[7-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octan-2-yl]methyl]-1,3-thiazol-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Nc1sc(cn1)CN2CC5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C
InChI	InChI	1.03	InChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)
InChIKey	InChI	1.03	DSEWUBFXIVTHKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1
SMILES	CACTVS	3.385	CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc(s5)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc(s5)NC(=O)C

221716

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