Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DYD : Summary

Code

DYD

One-letter code

X

Molecule name

(2S,5S)-hexane-2,5-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5S)-hexane-2,5-diol
OpenEye OEToolkits 2.0.6 (2~{S},5~{S})-hexane-2,5-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(CCC(C)O)O
SMILES CACTVS 3.385 C[CH](O)CC[CH](C)O
SMILES OpenEye OEToolkits 2.0.6 CC(CCC(C)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O)CC[C@H](C)O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CC[C@H](C)O)O

IUPAC InChI

InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1

IUPAC InChI key

OHMBHFSEKCCCBW-WDSKDSINSA-N
DYD

wwPDB Information

Atom count

22 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-15

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned