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BioLiP

PDB CCD ID: B7N
Number of entries in BioLiP: 9
Chemical formula: C45 H85 O13 P
InChI: InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
InChIKey: YOBFISPJJWPPTK-BAAZTTAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Name:(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
ZINC: ZINC000150349236
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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