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Summary Geometry Related PDB entries

VMA

Summary

Name:	1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C19 H17 N5 O S
Formal charge:	0
Formula weight:	363.436 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	2.0.7	1-methyl-5-phenyl-6-[(1~{R})-1-pyridin-2-ylethyl]sulfanyl-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C19H17N5OS/c1-13(16-10-6-7-11-20-16)26-19-22-17-15(12-21-23(17)2)18(25)24(19)14-8-4-3-5-9-14/h3-13H,1-2H3/t13-/m1/s1
InChIKey	InChI	1.03	DFGGDGDTSVXBMC-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4
SMILES	CACTVS	3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccn1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccn1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4

221716

数据于2024-06-26公开中

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