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BioLiP

PDB CCD ID: 3OG
Number of entries in BioLiP: 2
Chemical formula: C18 H32 O4
InChI: InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17+/m0/s1
InChIKey: SPOXUSGCKOQPRB-DLBZAZTESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1
OpenEye OEToolkits 1.7.0CCCCCCCCCCC(C1CCCC(=O)O1)OC(=O)C
CACTVS 3.370CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1
OpenEye OEToolkits 1.7.0CCCCCCCCCC[C@@H]([C@H]1CCCC(=O)O1)OC(=O)C
CACTVS 3.370CCCCCCCCCC[CH](OC(C)=O)[CH]1CCCC(=O)O1
Name:(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate;
(5R,6S)-6-acetoy-5-hexadecanolide
ZINC: ZINC000058632039
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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