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Summary Geometry Related PDB entries

VSY

Summary

Name:	(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
Formula:	C16 H16 N6 O
Formal charge:	0
Formula weight:	308.338 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
OpenEye OEToolkits	2.0.7	(3~{S})-1-[1-(2-azanylpyrimidin-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-3-methyl-pent-1-yn-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
InChI	InChI	1.03	InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1
InChIKey	InChI	1.03	WZLQQYUWMGFXDE-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
SMILES	CACTVS	3.385	CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O

222415

數據於2024-07-10公開中

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