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BioLiP

PDB CCD ID: GP7
Number of entries in BioLiP: 16
Chemical formula: C36 H68 N O8 P
InChI: InChI=1S/C36H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,34H,3-6,8,10-12,14,16-33,37H2,1-2H3,(H,40,41)/b9-7+,15-13+/t34-/m1/s1
InChIKey: NMIBJXZODRRZEA-NTSPIXPOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
CACTVS 3.352CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCCC
CACTVS 3.352CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCC
ACDLabs 11.02O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCC=CC/C=C/CCC
Name:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-dienoate;
1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
ZINC: ZINC000058626948
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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