English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

NR6

Summary

Name:	2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C18 H22 Cl2 N2 O3
Formal charge:	0
Formula weight:	385.285 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22Cl2N2O3/c19-11-16(23)21-12-13-5-9-22(10-6-13)17(24)18(7-8-18)25-15-3-1-14(20)2-4-15/h1-4,13H,5-12H2,(H,21,23)
InChIKey	InChI	1.06	QXDWNDTZFISQJX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3
SMILES	CACTVS	3.385	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Oc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon