Chemical Components in the PDB

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H6E : Summary

Code

H6E

One-letter code

X

Molecule name

2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane

Formula

C15 H27 N O3 S

Formal charge

0

Molecular weight

301.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2
SMILES OpenEye OEToolkits 2.0.6 C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3
Canonical SMILES CACTVS 3.385 O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)C2
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCCOC3

IUPAC InChI

InChI=1S/C15H27NO3S/c17-20(18,12-14-5-4-10-19-11-14)16-9-8-15(13-16)6-2-1-3-7-15/h14H,1-13H2/t14-/m1/s1

IUPAC InChI key

IRCQTRJXJMLOAH-CQSZACIVSA-N
H6E

wwPDB Information

Atom count

47 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned