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BioLiP

PDB CCD ID: 76F
Number of entries in BioLiP: 8
Chemical formula: C41 H76 N O8 P
InChI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,39H,3-11,16-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12?,15-13+,20-18?/t39-/m1/s1
InChIKey: SUGLKZVXTGKYMP-QNGDKYGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
OpenEye OEToolkits 2.0.7CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
ACDLabs 12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C\C=C\CCCCC
CACTVS 3.385CCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
CACTVS 3.385CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC
Name:(7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate;
DOPE
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).
  • 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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