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BioLiP Library

PDB CCD ID: 9JB
Number of entries in BioLiP: 1
Chemical formula: C14 H30 O7
InChI: InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKey: KKXXPTIHUVGGLQ-UPJWGTAASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](COCC(CO)(COC[C@@H](C)O)COC[C@H](C)O)O
OpenEye OEToolkits 2.0.6CC(COCC(CO)(COCC(C)O)COCC(C)O)O
CACTVS 3.385C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O
CACTVS 3.385C[C@@H](O)COC[C@](CO)(COC[C@@H](C)O)COC[C@H](C)O
Name:3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
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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