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Summary Geometry Related PDB entries

NQU

Summary

Name:	2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C21 H28 Cl2 N2 O3
Formal charge:	0
Formula weight:	427.365 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H28Cl2N2O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-2-1-3-11-21)28-18-6-4-17(23)5-7-18/h4-7,16H,1-3,8-15H2,(H,24,26)
InChIKey	InChI	1.06	DPPVFRFCFQIPRQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3
SMILES	CACTVS	3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

222624

數據於2024-07-17公開中

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