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BioLiP

PDB CCD ID: 1Q0
Number of entries in BioLiP: 10
Chemical formula: C36 H70 N O6 P
InChI: InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17?,31-29-/t34-,35+/m0/s1
InChIKey: HOOJDMQIUTXSPU-GINUSHNTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O
ACDLabs 12.01O=C(NC(COP(=O)(O)O)C(O)\C=C/CCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC/C=C/CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC([C@H](COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O
Name:(2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate
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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