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BioLiP

PDB CCD ID: 78S
Number of entries in BioLiP: 2
Chemical formula: C20 H35 O7 P
InChI: InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13-/t19-/m1/s1
InChIKey: SUINKCORNPNGEZ-MQDURZRJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O
OpenEye OEToolkits 2.0.6CC(=CCCC(=CCCC(=CCOC(COP(=O)(OC)OC)C(=O)O)C)C)C
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=O)(OC)OC)C(=O)O)/C)/C)C
CACTVS 3.385CO[P](=O)(OC)OC[C@@H](OC\C=C(C)/CC/C=C(C)/CCC=C(C)C)C(O)=O
Name:(2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
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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