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Summary Geometry Related PDB entries

MVO

Summary

Name:	2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl2 N3 O3
Formal charge:	0
Formula weight:	428.353 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H27Cl2N3O3/c21-13-18(26)23-14-15-5-9-25(10-6-15)19(27)20(7-11-28-12-8-20)24-17-3-1-16(22)2-4-17/h1-4,15,24H,5-14H2,(H,23,26)
InChIKey	InChI	1.06	HNNWDZMOTDNJQF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
SMILES	CACTVS	3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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