Chemical Components in the PDB

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XXD : Summary

Code

XXD

One-letter code

X

Molecule name

(2S)-pentane-1,2,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-pentane-1,2,5-triol
OpenEye OEToolkits 1.7.2 (2S)-pentane-1,2,5-triol

Formula

C5 H12 O3

Formal charge

0

Molecular weight

120.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCCC(O)CO
SMILES CACTVS 3.370 OCCC[CH](O)CO
SMILES OpenEye OEToolkits 1.7.2 C(CC(CO)O)CO
Canonical SMILES CACTVS 3.370 OCCC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.2 C(C[C@@H](CO)O)CO

IUPAC InChI

InChI=1S/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2/t5-/m0/s1

IUPAC InChI key

WEAYWASEBDOLRG-YFKPBYRVSA-N
XXD

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-10

Last modified at

2011-11-18

Status

Released

Obsoleted

Not Assigned