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BioLiP

PDB CCD ID: TWN
Number of entries in BioLiP: 7
Chemical formula: C22 H42 O3
InChI: InChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1
InChIKey: TWHGDIVTXKNMOZ-XWUOBKMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCC[C@H](C)[C@H]1[C@H]([C@H](CO1)C)C
CACTVS 3.341CCCCCCCCCCCC(=O)OCC[C@H](C)[C@@H]1OC[C@H](C)[C@@H]1C
CACTVS 3.341CCCCCCCCCCCC(=O)OCC[CH](C)[CH]1OC[CH](C)[CH]1C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)OCCC(C)C1C(C(CO1)C)C
ACDLabs 10.04O=C(OCCC(C1OCC(C)C1C)C)CCCCCCCCCCC
Name:(3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUTYL LAURATE
ZINC: ZINC000058661241
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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