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Summary Geometry Related PDB entries

FN9

Summary

Name:	3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C20 H25 N5 O
Formal charge:	0
Formula weight:	351.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3,5-dimethyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H25N5O/c1-23-12-15(14-7-5-4-6-8-14)11-16(13-23)21-20-22-17-9-10-24(2)18(17)19(26)25(20)3/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKey	InChI	1.03	FAOILJOQEQTGLJ-JKSUJKDBSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
SMILES	CACTVS	3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccc2c1C(=O)N(C(=N2)N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc2c1C(=O)N(C(=N2)NC3CC(CN(C3)C)c4ccccc4)C

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