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BioLiP

PDB CCD ID: 1PX
Number of entries in BioLiP: 2
Chemical formula: C34 H68 N O6 P
InChI: InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1
InChIKey: UNRULDRRONAKLU-TURZORIXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(O)=O)[CH](O)C=CCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Name:(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
ZINC: ZINC000040165310
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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