Chemical Components in the PDB

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3IK : Summary

Code

3IK

One-letter code

X

Molecule name

(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

Formula

C15 H33 N O5

Formal charge

0

Molecular weight

307.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
SMILES OpenEye OEToolkits 2.0.7 CC(COC(C)COC(C)COC(C)COCCOC)N
Canonical SMILES CACTVS 3.385 COCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CO[C@H](C)CO[C@@H](C)CO[C@@H](C)COCCOC)N

IUPAC InChI

InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1

IUPAC InChI key

JXGRSFWTZMOYKY-BARDWOONSA-N
3IK

wwPDB Information

Atom count

54 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-25

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned