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Summary Geometry Related PDB entries

8IU

Summary

Name:	(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
Formula:	C18 H21 N5
Formal charge:	0
Formula weight:	307.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
OpenEye OEToolkits	2.0.7	(3~{R})-~{N},~{N}-dimethyl-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
InChI	InChI	1.03	InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
InChIKey	InChI	1.03	XKBSPAZCFAIBJL-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@@H]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4
SMILES	CACTVS	3.385	CN(C)[CH]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4

223532

PDB entries from 2024-08-07

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