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Summary Geometry Related PDB entries

33I

Summary

Name:	6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C17 H19 Cl N6 O
Formal charge:	0
Formula weight:	358.825 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits	2.0.7	6-(4-azanyl-4-methyl-piperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(N)CCN(CC1)C1=Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1
InChI	InChI	1.03	InChI=1S/C17H19ClN6O/c1-17(19)5-7-24(8-6-17)16-20-14-12(15(25)21-16)13(22-23-14)10-3-2-4-11(18)9-10/h2-4,9H,5-8,19H2,1H3,(H2,20,21,22,23,25)
InChIKey	InChI	1.03	HUNGUHBTUFJLAZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)c3C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4)Cl)C(=O)N2)N

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