Chemical Components in the PDB

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21H : Summary

Code

21H

One-letter code

X

Molecule name

oxydimethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 oxydimethanol
OpenEye OEToolkits 1.7.6 hydroxymethyloxymethanol

Formula

C2 H6 O3

Formal charge

0

Molecular weight

78.067 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCOCO
SMILES CACTVS 3.385 OCOCO
SMILES OpenEye OEToolkits 1.7.6 C(O)OCO
Canonical SMILES CACTVS 3.385 OCOCO
Canonical SMILES OpenEye OEToolkits 1.7.6 C(O)OCO

IUPAC InChI

InChI=1S/C2H6O3/c3-1-5-2-4/h3-4H,1-2H2

IUPAC InChI key

ARZLUCYKIWYSHR-UHFFFAOYSA-N
21H

wwPDB Information

Atom count

11 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-16

Last modified at

2014-01-10

Status

Released

Obsoleted

Not Assigned