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Summary Geometry Related PDB entries

A1AH1

Summary

Name:	4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one
Formula:	C19 H24 N2 O
Formal charge:	0
Formula weight:	296.407 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one
OpenEye OEToolkits	2.0.7	4-[(3~{R})-3-ethyl-3-phenyl-pyrrolidin-1-yl]-1,6-dimethyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1=CC(=CC(=O)N1C)N1CCC(C1)(CC)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H24N2O/c1-4-19(16-8-6-5-7-9-16)10-11-21(14-19)17-12-15(2)20(3)18(22)13-17/h5-9,12-13H,4,10-11,14H2,1-3H3/t19-/m0/s1
InChIKey	InChI	1.06	LQTQHGNRVSBBOH-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3
SMILES	CACTVS	3.385	CC[C]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3ccccc3

250835

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