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Summary Geometry Related PDB entries

NQ9

Summary

Name:	N-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
Formula:	C21 H29 Cl2 N3 O3
Formal charge:	0
Formula weight:	442.379 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H29Cl2N3O3/c22-13-19(27)25-14-15-7-11-26(12-8-15)20(28)21(9-5-17(24)6-10-21)29-18-3-1-16(23)2-4-18/h1-4,15,17H,5-14,24H2,(H,25,27)/t17-,21+
InChIKey	InChI	1.06	KWPFQQCLIJGRNM-UEDWGHLCSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl
SMILES	CACTVS	3.385	N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

223532

PDB entries from 2024-08-07

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