Chemical Components in the PDB

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A1ABL : Summary

Code

A1ABL

One-letter code

X

Molecule name

{2-[(oxan-4-yl)oxy]phenyl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(oxan-4-yl)oxy]phenyl}methanol
OpenEye OEToolkits 2.0.7 [2-(oxan-4-yloxy)phenyl]methanol

Formula

C12 H16 O3

Formal charge

0

Molecular weight

208.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1ccccc1OC1CCOCC1
SMILES CACTVS 3.385 OCc1ccccc1OC2CCOCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CO)OC2CCOCC2
Canonical SMILES CACTVS 3.385 OCc1ccccc1OC2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CO)OC2CCOCC2

IUPAC InChI

InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2

IUPAC InChI key

RMRHXMQGVDIPCL-UHFFFAOYSA-N
A1ABL

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-04

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned