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BioLiP

PDB CCD ID: 2Q5
Number of entries in BioLiP: 8
Chemical formula: C12 H26 O5
InChI: InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-/m1/s1
InChIKey: QVHMSMOUDQXMRS-WISYIIOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO
ACDLabs 12.01OC(COC(COC(COC(C)CO)C)C)C
OpenEye OEToolkits 1.7.6C[C@H](CO)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O
CACTVS 3.385C[CH](O)CO[CH](C)CO[CH](C)CO[CH](C)CO
OpenEye OEToolkits 1.7.6CC(CO)OCC(C)OCC(C)OCC(C)O
Name:(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol
ZINC: ZINC000098208234
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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