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BioLiP Library

PDB CCD ID: B3H
Number of entries in BioLiP: 0
Chemical formula: C16 H30 O5
InChI: InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
InChIKey: JCEXPOMAGTUEEX-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC(COC(=O)CCCCCCCC)CO)CCC
CACTVS 3.341CCCCCCCCC(=O)OC[CH](CO)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCCCCCCC(=O)OCC(CO)OC(=O)CCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC
Name:(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
DrugBank: DB07416
ZINC: ZINC000053683038
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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