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BioLiP

PDB CCD ID: FGJ
Number of entries in BioLiP: 7
Chemical formula: C15 H28 O5
InChI: InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1
InChIKey: DRUFTGMQJWWIOL-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O
CACTVS 3.385CCCCCC(=O)OC[CH](CO)OC(=O)CCCCC
OpenEye OEToolkits 2.0.6CCCCCC(=O)OCC(CO)OC(=O)CCCCC
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
Name:(2R)-3-hydroxypropane-1,2-diyl dihexanoate
ZINC: ZINC000005820130
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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