SEQ2FUN

BioLiP

PDB CCD ID: 480
Number of entries in BioLiP: 2
Chemical formula: C11 H22 O4
InChI: InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
InChIKey: GHBFNMLVSPCDGN-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[C@@H](O)CO
ACDLabs 12.01O=C(OCC(O)CO)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OCC(CO)O
CACTVS 3.385CCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OC[C@H](CO)O
Name:(2S)-2,3-dihydroxypropyl octanoate
ZINC: ZINC000008674155
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).