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BioLiP

PDB CCD ID: 2WD
Number of entries in BioLiP: 1
Chemical formula: C14 H30 O5
InChI: InChI=1S/C14H30O5/c1-3-5-7-9-13(16)18-11-12(10-15)19-14(17)8-6-4-2/h12-17H,3-11H2,1-2H3/t12-,13+,14+/m0/s1
InChIKey: GKBWBGWQSQJUDA-BFHYXJOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC[CH](O)OC[CH](CO)O[CH](O)CCCC
OpenEye OEToolkits 1.7.6CCCCC[C@H](O)OC[C@H](CO)O[C@H](CCCC)O
ACDLabs 12.01OC(OC(COC(O)CCCCC)CO)CCCC
OpenEye OEToolkits 1.7.6CCCCCC(O)OCC(CO)OC(CCCC)O
CACTVS 3.385CCCCC[C@H](O)OC[C@H](CO)O[C@@H](O)CCCC
Name:(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
ZINC: ZINC000098208336
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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