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BioLiP

PDB CCD ID: 97C
Number of entries in BioLiP: 0
Chemical formula: C13 H26 O4
InChI: InChI=1S/C13H26O4/c1-3-5-8-13(15)17-11-10-16-9-6-7-12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m1/s1
InChIKey: YLPZLGOYSCHQFQ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCC(=O)OCCOCCC[C@@H](CC)O
CACTVS 3.385CCCCC(=O)OCCOCCC[C@H](O)CC
ACDLabs 12.01O=C(OCCOCCCC(O)CC)CCCC
OpenEye OEToolkits 2.0.7CCCCC(=O)OCCOCCCC(CC)O
CACTVS 3.385CCCCC(=O)OCCOCCC[CH](O)CC
Name:2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
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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