Chemical Components in the PDB

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HX2 : Summary

Code

HX2

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,5R)-hexane-2,5-diol
OpenEye OEToolkits 1.7.0 (2R,5R)-hexane-2,5-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C)CCC(O)C
SMILES CACTVS 3.370 C[CH](O)CC[CH](C)O
SMILES OpenEye OEToolkits 1.7.0 CC(CCC(C)O)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)CC[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 1.7.0 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-/m1/s1

IUPAC InChI key

OHMBHFSEKCCCBW-PHDIDXHHSA-N
HX2

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

2011-04-05

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned