Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1H9W : Summary

Code

A1H9W

One-letter code

X

Molecule name

[4-(methylamino)oxan-4-yl]methanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-(methylamino)oxan-4-yl]methanol

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC1(CO)CCOCC1
SMILES OpenEye OEToolkits 2.0.7 CNC1(CCOCC1)CO
Canonical SMILES CACTVS 3.385 CNC1(CO)CCOCC1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC1(CCOCC1)CO

IUPAC InChI

InChI=1S/C7H15NO2/c1-8-7(6-9)2-4-10-5-3-7/h8-9H,2-6H2,1H3

IUPAC InChI key

YLEIOMUTHKGVET-UHFFFAOYSA-N
A1H9W

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-29

Last modified at

2024-05-03

Status

Released

Obsoleted

Not Assigned