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Summary Geometry Related PDB entries

YNH

Summary

Name:	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate
Formula:	C24 H31 N3 O4
Formal charge:	0
Formula weight:	425.521 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H31N3O4/c1-5-26-10-12-27(13-11-26)21-8-7-19(24(29)30-4)15-20(21)25-23(28)16-31-22-9-6-17(2)14-18(22)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,28)
InChIKey	InChI	1.06	CPGGKKARFZXWMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC
SMILES	CACTVS	3.385	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(cc3C)C)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(cc3C)C)C(=O)OC

247947

PDB entries from 2026-01-21

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