Chemical Components in the PDB

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2DP : Summary

Code

2DP

One-letter code

X

Molecule name

3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,5R,8R,13S,17S,21R)-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 methyl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2R)-2,3-bis[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2S)-2-hydroxy-3-(hydroxy-methoxy-phosphoryl)oxy-propyl] hydrogen phosphate

Formula

C47 H98 O11 P2

Formal charge

0

Molecular weight

901.222 Da

SMILES

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

IUPAC InChI

InChI=1S/C47H98O11P2/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-54-36-47(37-58-60(51,52)57-35-46(48)34-56-59(49,50)53-11)55-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4/h38-48H,12-37H2,1-11H3,(H,49,50)(H,51,52)/t40?,41-,42?,43+,44-,45-,46-,47+/m0/s1

IUPAC InChI key

ORVRQEXCVQTLMU-JCHKDBOHSA-N
2DP

wwPDB Information

Atom count

158 (60 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