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Summary Geometry Related PDB entries

VMG

Summary

Name:	5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C22 H22 N4 O2 S
Formal charge:	0
Formula weight:	406.501 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[4-(2-hydroxyethyl)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-(2-hydroxyethyl)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=C2c1cnn(c1N=C(N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C22H22N4O2S/c1-15(17-6-4-3-5-7-17)29-22-24-20-19(14-23-25(20)2)21(28)26(22)18-10-8-16(9-11-18)12-13-27/h3-11,14-15,27H,12-13H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.03	ZYDLSTYFDFDODX-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO

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