Chemical Components in the PDB

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LOE : Summary

Code

LOE

One-letter code

X

Molecule name

1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine

Formula

C14 H25 N O2

Formal charge

0

Molecular weight

239.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CCN(CC1)C[CH]2COC3(CCCCC3)O2
SMILES OpenEye OEToolkits 2.0.7 C1CCC2(CC1)OCC(O2)CN3CCCCC3
Canonical SMILES CACTVS 3.385 C1CCN(CC1)C[C@H]2COC3(CCCCC3)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCC2(CC1)OC[C@@H](O2)CN3CCCCC3

IUPAC InChI

InChI=1S/C14H25NO2/c1-3-7-14(8-4-1)16-12-13(17-14)11-15-9-5-2-6-10-15/h13H,1-12H2/t13-/m0/s1

IUPAC InChI key

QYPMYEBDZRSXPG-ZDUSSCGKSA-N
LOE

wwPDB Information

Atom count

42 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-29

Last modified at

2019-09-27

Status

Released

Obsoleted

Not Assigned