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Summary Geometry Related PDB entries

IX9

Summary

Name:	6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
Formula:	C21 H21 N7 O
Formal charge:	0
Formula weight:	387.438 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
OpenEye OEToolkits	2.0.7	6-(3-methylphenoxy)-2-(4-pyridin-2-ylpiperazin-1-yl)-9~{H}-purine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(ccc1)Oc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1
InChI	InChI	1.03	InChI=1S/C21H21N7O/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)
InChIKey	InChI	1.03	SEEWMOFUXTUUQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(Oc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
SMILES	CACTVS	3.385	Cc1cccc(Oc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5

222415

數據於2024-07-10公開中

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