Chemical Components in the PDB

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1QW : Summary

Code

1QW

One-letter code

X

Molecule name

(2R)-2,3-dihydroxypropyl dodecanoate

Synonyms

1-Lauroyl-rac-glycerol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dihydroxypropyl dodecanoate
OpenEye OEToolkits 1.7.6 [(2R)-2,3-bis(oxidanyl)propyl] dodecanoate

Formula

C15 H30 O4

Formal charge

0

Molecular weight

274.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(O)CO)CCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCC(=O)OC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCC(=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1

IUPAC InChI key

ARIWANIATODDMH-CQSZACIVSA-N
1QW

wwPDB Information

Atom count

49 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-01

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned