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Summary Geometry Related PDB entries

9XJ

Summary

Name:	3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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	3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	3-(3-chloranylphenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C17H19ClN6O/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)
InChIKey	InChI	1.03	HYRFAZNYCCTVKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12
SMILES	CACTVS	3.385	Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CCNCC4)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CCNCC4)N

225158

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