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BioLiP Library

PDB CCD ID: 3PK
Number of entries in BioLiP: 4
Chemical formula: C14 H26 O4
InChI: InChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKey: XIGVTLHUQMMWJT-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCC(=O)O[CH](C)COC(=O)CCCC
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CCCCCC(=O)O[C@@H](C)COC(=O)CCCC
ACDLabs 12.01O=C(OC(C)COC(=O)CCCC)CCCCC
OpenEye OEToolkits 1.7.0CCCCCC(=O)OC(C)COC(=O)CCCC
Name:(2S)-1-(pentanoyloxy)propan-2-yl hexanoate
ZINC: ZINC000095921215
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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