Chemical Components in the PDB

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9D2 : Summary

Code

9D2

One-letter code

X

Molecule name

2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Formula

C6 H14 O3

Formal charge

0

Molecular weight

134.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CO)(CO)CO
SMILES OpenEye OEToolkits 2.0.6 CCC(CO)(CO)CO
Canonical SMILES CACTVS 3.385 CCC(CO)(CO)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(CO)(CO)CO

IUPAC InChI

InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

IUPAC InChI key

ZJCCRDAZUWHFQH-UHFFFAOYSA-N
9D2

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-09

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned