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Summary Geometry Related PDB entries

KRH

Summary

Name:	5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Formula:	C25 H26 N6 O2
Formal charge:	0
Formula weight:	442.513 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
OpenEye OEToolkits	1.9.2	5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c2c(c1cncn1C)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5
InChI	InChI	1.03	InChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3
InChIKey	InChI	1.03	QJBUEINIMXZUED-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C
SMILES	CACTVS	3.385	CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(=O)N(C1=O)C

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PDB entries from 2026-04-01

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