Chemical Components in the PDB

pdbe.org/chem
spacer

IXO : Summary

Code

IXO

One-letter code

X

Molecule name

4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium

Synonyms

Iperoxo

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium
OpenEye OEToolkits 1.7.6 4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl-trimethyl-azanium

Formula

C10 H17 N2 O2

Formal charge

1

Molecular weight

197.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#CCOC1=NOCC1)C[N+](C)(C)C
SMILES CACTVS 3.385 C[N+](C)(C)CC#CCOC1=NOCC1
SMILES OpenEye OEToolkits 1.7.6 C[N+](C)(C)CC#CCOC1=NOCC1
Canonical SMILES CACTVS 3.385 C[N+](C)(C)CC#CCOC1=NOCC1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[N+](C)(C)CC#CCOC1=NOCC1

IUPAC InChI

InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1

IUPAC InChI key

WXXOCGISBCTWPW-UHFFFAOYSA-N
IXO

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-20

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned