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BioLiP

PDB CCD ID: JQ6
Number of entries in BioLiP: 9
Chemical formula: C39 H73 N2 O15 P
InChI: InChI=1S/C39H73N2O15P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34(45)41-35-37(47)36(46)32(25-42)55-39(35)52-28-33(38(48)40-24-22-8-6-2)56-57(49,50)53-27-31(54-30(4)44)26-51-29(3)43/h31-33,35-37,39,42,46-47H,5-28H2,1-4H3,(H,40,48)(H,41,45)(H,49,50)/t31-,32-,33-,35-,36+,37-,39+/m0/s1
InChIKey: ZPGLDLNPYVCZJR-XTLGHBECSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP(=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH](COC(C)=O)OC(C)=O)C(=O)NCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](COC(C)=O)OC(C)=O)C(=O)NCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)OP(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O
Name:[(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate
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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