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Summary Geometry Related PDB entries

D55

Summary

Name:	4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
Formula:	C21 H28 N2 O4
Formal charge:	0
Formula weight:	372.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
OpenEye OEToolkits	1.5.0	4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2OCC
SMILES_CANONICAL	CACTVS	3.341	CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1
SMILES	CACTVS	3.341	CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC
SMILES	OpenEye OEToolkits	1.5.0	CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC
InChI	InChI	1.03	InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)
InChIKey	InChI	1.03	PHTPPZCTHZHCQD-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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