SEQ2FUN

BioLiP

PDB CCD ID: THT
Number of entries in BioLiP: 4
Chemical formula: C20 H39 N O2 S
InChI: InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKey: GDVZALUOXPTSHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
ACDLabs 10.04O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
Name:TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER;
C16-FATTY-ACYL-SUBSTRATE-MIMIC
DrugBank: DB02990
ZINC: ZINC000014880555
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).