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- ChemComp-CDN: CARDIOLIPIN -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CDN
NameName: cardiolipin

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Chemical information

Composition
Formula: C58H120O17P2 / Number of atoms: 197 / Formula weight: 1151.511 / Formal charge: 0
Others

1nek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CDN / Model coordinates PDB-ID: 2AD0,1NEK
History
Create componentJan 20, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(OCC(OC(O)CCCCCCCCCCCCCC)COC(O)CCCCC)OCC(O)COP(=O)(OCC(OC(O)CCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCC)O
CACTVS 3.341CCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](CO[CH](O)CCCCCCCCCCCC)O[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(O)OC(COC(CCCCC)O)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(CCCCCCCCCCCC)O)OC(CCCCCCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)CCCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCC(O)O[C@H](COC(CCCCC)O)CO[P@@](=O)(O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(CCCCCCCCCCCC)O)O[C@@H](CCCCCCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C58H120O17P2/c1-5-9-13-16-19-22-25-27-30-33-36-40-44-57(62)74-53(48-68-55(60)42-38-12-8-4)50-72-76(64,65)70-46-52(59)47-71-77(66,67)73-51-54(49-69-56(61)43-39-35-32-29-24-21-18-15-11-7-3)75-58(63)45-41-37-34-31-28-26-23-20-17-14-10-6-2/h52-63H,5-51H2,1-4H3,(H,64,65)(H,66,67)/t52-,53+,54+,55?,56?,57?,58-/m0/s1

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InChIKey

InChI 1.03GKRASOJOCMJQMF-DUXRJKJQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-{[(1S)-1-hydroxyhexyl]oxy}-2-{[(1R)-1-hydroxypentadecyl]oxy}propyl (5R,8R,10S)-2,5,10-trihydroxy-8-({[(1S)-1-hydroxytridecyl]oxy}methyl)-5-oxido-4,6,9-trioxa-5-phosphatetracos-1-yl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R)-3-(1-hydroxyhexoxy)-2-(1-hydroxypentadecoxy)propyl] [(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(1-hydroxypentadecoxy)-3-(1-hydroxytridecoxy)propoxy]phosphoryl]oxy-propyl] hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1nek:
Complex II (Succinate Dehydrogenase) From E. Coli with ubiquinone bound

PDB-1nen:
Complex II (Succinate Dehydrogenase) From E. Coli with Dinitrophenol-17 inhibitor co-crystallized at the ubiquinone binding site

PDB-2acz:
Complex II (Succinate Dehydrogenase) From E. Coli with Atpenin A5 inhibitor co-crystallized at the ubiquinone binding site

PDB-7oy2:
High resolution structure of cytochrome bd-II oxidase from E. coli

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