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Summary Geometry Related PDB entries

JE4

Summary

Name:	6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H20 Cl2 N6 O
Formal charge:	0
Formula weight:	407.297 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	2.0.6	6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]-5-methyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c13c(nnc1c2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC4)N
InChI	InChI	1.03	InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)
InChIKey	InChI	1.03	MSUDNEADKNPNRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4
SMILES	CACTVS	3.385	CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N
SMILES	OpenEye OEToolkits	2.0.6	CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N

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