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Summary Geometry Related PDB entries

VMJ

Summary

Name:	5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C21 H20 N4 O2 S
Formal charge:	0
Formula weight:	392.474 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(C)c4ccccc4
InChI	InChI	1.03	InChI=1S/C21H20N4O2S/c1-14(16-6-4-3-5-7-16)28-21-23-19-18(12-22-24(19)2)20(27)25(21)17-10-8-15(13-26)9-11-17/h3-12,14,26H,13H2,1-2H3/t14-/m1/s1
InChIKey	InChI	1.03	CXENUIKHQIZUDG-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO

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數據於2024-07-17公開中

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