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Summary Geometry Related PDB entries

VLY

Summary

Name:	1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C20 H18 N4 O S
Formal charge:	0
Formula weight:	362.448 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]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-phenylethyl]sulfanyl-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=O)N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4ccccc4
InChI	InChI	1.03	InChI=1S/C20H18N4OS/c1-14(15-9-5-3-6-10-15)26-20-22-18-17(13-21-23(18)2)19(25)24(20)16-11-7-4-8-12-16/h3-14H,1-2H3/t14-/m1/s1
InChIKey	InChI	1.03	JNPNRKXZLIGUCT-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4

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건을2024-07-17부터공개중

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