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Summary Geometry Related PDB entries

M39

Summary

Name:	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C19 H15 F N4 O S
Formal charge:	0
Formula weight:	366.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	2.0.6	6-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
InChI	InChI	1.03	InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
InChIKey	InChI	1.03	SSEVBNPAVKLWFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
SMILES	CACTVS	3.385	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F

226707

數據於2024-10-30公開中

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