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Summary Geometry Related PDB entries

8RI

Summary

Name:	(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
Formula:	C24 H26 N2 O2
Formal charge:	0
Formula weight:	374.475 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-naphthalen-1-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1
InChI	InChI	1.03	InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1
InChIKey	InChI	1.03	QWQSTUJMJIXJJS-NKSQBSFPSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc(O)cc3
SMILES	CACTVS	3.385	CN(C)[CH](CNC(=O)C=Cc1cccc2ccccc12)Cc3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)[C@@H](Cc1ccc(cc1)O)CNC(=O)/C=C/c2cccc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(Cc1ccc(cc1)O)CNC(=O)C=Cc2cccc3c2cccc3

223532

건을2024-08-07부터공개중

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