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BioLiP

PDB CCD ID: CN3
Number of entries in BioLiP: 0
Chemical formula: C36 H68 O17 P2
InChI: InChI=1S/C36H68O17P2/c1-5-9-11-13-15-16-18-19-22-34(39)47-27-32(53-36(41)23-20-17-14-12-10-6-2)29-51-55(44,45)49-25-30(37)24-48-54(42,43)50-28-31(26-46-33(38)8-4)52-35(40)21-7-3/h30-32,37H,5-29H2,1-4H3,(H,42,43)(H,44,45)/t30-,31-,32-/m1/s1
InChIKey: FMNZIMGRZPIVKW-XWHIBYANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CC)OC(=O)CCC)O)OC(=O)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC)O)OC(=O)CCCCCCCC
CACTVS 3.341CCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC
ACDLabs 10.04O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCC)COC(=O)CC)O)COC(=O)CCCCCCCCCC)CCCCCCCC
CACTVS 3.341CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC
Name:(2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate;
CARDIOLIPIN
ZINC: ZINC000098208749
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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