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Summary Geometry Related PDB entries

49E

Summary

Name:	6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H20 Cl N5 O
Formal charge:	0
Formula weight:	357.837 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	1.9.2	6-[1-(4-chlorophenyl)ethylamino]-1-cyclopentyl-5H-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C
InChI	InChI	1.03	InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m1/s1
InChIKey	InChI	1.03	FIUCLBJMUGCQTF-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
SMILES	OpenEye OEToolkits	1.9.2	CC(c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2

223532

數據於2024-08-07公開中

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