Chemical Components in the PDB

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O49 : Summary

Code

O49

One-letter code

X

Molecule name

2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

Formula

C20 H26 Cl2 N2 O4

Formal charge

0

Molecular weight

429.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
Canonical SMILES CACTVS 3.385 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

IUPAC InChI

InChI=1S/C20H26Cl2N2O4/c21-13-18(25)23-14-15-5-9-24(10-6-15)19(26)20(7-11-27-12-8-20)28-17-3-1-16(22)2-4-17/h1-4,15H,5-14H2,(H,23,25)

IUPAC InChI key

BBKOLFVAMCDXBL-UHFFFAOYSA-N
O49

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-26

Last modified at

2023-09-15

Status

Released

Obsoleted

Not Assigned