Chemical Components in the PDB

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HDO : Summary

Code

HDO

One-letter code

X

Molecule name

1-hydroxydodecan-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-hydroxydodecan-4-one
OpenEye OEToolkits 2.0.6 1-oxidanyldodecan-4-one

Formula

C12 H24 O2

Formal charge

0

Molecular weight

200.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCC(CCCCCCCC)=O)O
SMILES CACTVS 3.385 CCCCCCCCC(=O)CCCO
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCC(=O)CCCO
Canonical SMILES CACTVS 3.385 CCCCCCCCC(=O)CCCO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCC(=O)CCCO

IUPAC InChI

InChI=1S/C12H24O2/c1-2-3-4-5-6-7-9-12(14)10-8-11-13/h13H,2-11H2,1H3

IUPAC InChI key

ZWRNUBJKJQOMRO-UHFFFAOYSA-N
HDO

wwPDB Information

Atom count

38 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-05

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned