Chemical Components in the PDB

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DPG : Summary

Code

DPG

One-letter code

X

Molecule name

PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECYLOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTER

Synonyms

DPHPG

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,5R,8R,13S,17R,21S)-2,5-dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5-phosphahexacos-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2,3-bis[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2S)-2-hydroxy-3-phosphonooxy-propyl] hydrogen phosphate

Formula

C46 H96 O11 P2

Formal charge

0

Molecular weight

887.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)COP(=O)(O)OCC(OCCC(CCCC(C)CCCC(C)CCCC(C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES CACTVS 3.341 CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(O)=O)OCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical SMILES CACTVS 3.341 CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@@](O)(=O)OC[C@@H](O)CO[P](O)(O)=O)OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@](=O)(O)OC[C@H](COP(=O)(O)O)O)OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C

IUPAC InChI

InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/t39-,40-,41+,42+,43-,44-,45-,46+/m0/s1

IUPAC InChI key

TZXJQSKPTCRGCA-QVBLKRSVSA-N
DPG

wwPDB Information

Atom count

155 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned