Chemical Components in the PDB

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NQ9 : Summary

Code

NQ9

One-letter code

X

Molecule name

N-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

Systematic names

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

Formula

C21 H29 Cl2 N3 O3

Formal charge

0

Molecular weight

442.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
Canonical SMILES CACTVS 3.385 N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

IUPAC InChI

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+

IUPAC InChI key

KWPFQQCLIJGRNM-UEDWGHLCSA-N
NQ9

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-17

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned