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Summary Geometry Related PDB entries

JAR

Summary

Name:	6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C20 H25 N5 O
Formal charge:	0
Formula weight:	351.445 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.6.1	6-[(1S,3S,4S)-4-methyl-1-(phenylmethyl)pyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4
SMILES_CANONICAL	CACTVS	3.352	CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4
SMILES	CACTVS	3.352	CC(C)n1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4
SMILES	OpenEye OEToolkits	1.7.0	CC1CN(CC1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1
InChIKey	InChI	1.03	PUGMRQMXTZPAIZ-RHSMWYFYSA-N

225158

PDB entries from 2024-09-18

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