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Summary Geometry Related PDB entries

5QN

Summary

Name:	methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate
Formula:	C25 H29 N3 O6
Formal charge:	0
Formula weight:	467.514 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H29N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-9,15-16H,4,10-14H2,1-3H3,(H,27,30)
InChIKey	InChI	1.03	HFLCQGIXUOKAGP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
SMILES	CACTVS	3.385	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCN=CC3)c(c2)C(=O)OC)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCN=CC3)C(=O)C
SMILES	OpenEye OEToolkits	2.0.4	CCOc1ccc(cc1NC(=O)c2ccc(c(c2)C(=O)OC)OCCN3CCN=CC3)C(=O)C

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