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Summary Geometry Related PDB entries

D2W

Summary

Name:	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
Formula:	C26 H29 N3 O5
Formal charge:	0
Formula weight:	463.526 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
InChIKey	InChI	1.03	SEONIINQKDOTIR-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(n1)c2cccc3OC[C@@H](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
SMILES	CACTVS	3.385	COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3cccc(c3O2)c4cccc(n4)OC
SMILES	OpenEye OEToolkits	2.0.6	CN(C)CCOc1ccc(cc1)C(=O)NCC2COc3cccc(c3O2)c4cccc(n4)OC

221716

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