SEQ2FUN

BioLiP

PDB CCD ID: DK3
Number of entries in BioLiP: 1
Chemical formula: C13 H26 O3
InChI: InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-12(14)11-13(15)16-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1
InChIKey: OZXCINYANGIBDB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCC[C@@H](CC(=O)OC)O
ACDLabs 10.04O=C(OC)CC(O)CCCCCCCCC
CACTVS 3.341CCCCCCCCC[CH](O)CC(=O)OC
OpenEye OEToolkits 1.5.0CCCCCCCCCC(CC(=O)OC)O
CACTVS 3.341CCCCCCCCC[C@H](O)CC(=O)OC
Name:methyl (3S)-3-hydroxydodecanoate
ZINC: ZINC000002504626
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).