SEQ2FUN

BioLiP

PDB CCD ID: HC5
Number of entries in BioLiP: 2
Chemical formula: C13 H26 N O4
InChI: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1
InChIKey: VVPRQWTYSNDTEA-LLVKDONJSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
CACTVS 3.341CCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
ACDLabs 10.04O=C(O)CC(OC(=O)CCCCC)C[N+](C)(C)C
CACTVS 3.341CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
Name:(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM;
HEXANOYLCARNITINE
ChEMBL: CHEMBL1233250
ZINC: ZINC000002517065
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).