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BioLiP

PDB CCD ID: 1PW
Number of entries in BioLiP: 12
Chemical formula: C20 H40 N O6 P
InChI: InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1
InChIKey: HWPZKJVGDYNEAW-QUDYQQOWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(C)=O
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(C)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O
ACDLabs 12.01O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)C
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)C)O
Name:(2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
ZINC: ZINC000056870937
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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