Chemical Components in the PDB

pdbe.org/chem
spacer

3IE : Summary

Code

3IE

One-letter code

X

Molecule name

(2~{S})-1-methoxypropan-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-1-methoxypropan-2-amine

Formula

C4 H11 N O

Formal charge

0

Molecular weight

89.136 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1

IUPAC InChI key

NXMXETCTWNXSFG-BYPYZUCNSA-N
3IE

wwPDB Information

Atom count

17 (6 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