Chemical Components in the PDB

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2Q5 : Summary

Code

2Q5

One-letter code

X

Molecule name

(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol
OpenEye OEToolkits 1.7.6 (2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-oxidanylpropoxy]propoxy]propoxy]propan-1-ol

Formula

C12 H26 O5

Formal charge

0

Molecular weight

250.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(COC(COC(COC(C)CO)C)C)C
SMILES CACTVS 3.385 C[CH](O)CO[CH](C)CO[CH](C)CO[CH](C)CO
SMILES OpenEye OEToolkits 1.7.6 CC(CO)OCC(C)OCC(C)OCC(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O

IUPAC InChI

InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1

IUPAC InChI key

QVHMSMOUDQXMRS-WISYIIOYSA-N
2Q5

wwPDB Information

Atom count

43 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-05

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned