Chemical Components in the PDB

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CDL : Summary

Code

CDL

One-letter code

X

Molecule name

CARDIOLIPIN

Synonyms

DIPHOSPHATIDYL GLYCEROL
BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 Nothing to calculate!
OpenEye OEToolkits 1.5.0 [3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-oxido-phosphoryl]oxy-2-hydroxy-propyl] [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate

Formula

C81 H156 O17 P2

Formal charge

-2

Molecular weight

1464.043 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Nothing to calculate!
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@@H](O)CO[P]([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC(CO[P@](=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/t76-,77-/m1/s1

IUPAC InChI key

XVTUQDWPJJBEHJ-KZCWQMDCSA-L
CDL

wwPDB Information

Atom count

256 (100 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned