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Summary Geometry Related PDB entries

MU9

Summary

Name:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C21 H27 Cl2 F2 N3 O2
Formal charge:	0
Formula weight:	462.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H27Cl2F2N3O2/c22-13-18(29)26-14-15-5-11-28(12-6-15)19(30)20(7-9-21(24,25)10-8-20)27-17-3-1-16(23)2-4-17/h1-4,15,27H,5-14H2,(H,26,29)
InChIKey	InChI	1.06	AOPFDRODIHTGFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1(F)CCC(CC1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
SMILES	CACTVS	3.385	FC1(F)CCC(CC1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1NC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1NC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

223532

PDB entries from 2024-08-07

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