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BioLiP

PDB CCD ID: UBL
Number of entries in BioLiP: 2
Chemical formula: C21 H41 O7 P
InChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
InChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
CACTVS 3.385CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
Name:[(2R)-2-oxidanyl-3-phosphonooxy-propyl] (Z)-octadec-9-enoate
ChEMBL: CHEMBL117021
ZINC: ZINC000008860530
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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