SEQ2FUN

BioLiP

PDB CCD ID: F9S
Number of entries in BioLiP: 0
Chemical formula: C25 H35 N O4
InChI: InChI=1S/C25H35NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,26-28H,1-2,6-9,12,15-17,19-20H2
InChIKey: XPCWLGKNIXSVBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1cc(ccc1O)C(=O)CNCCCCCCOCCCCc2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCCCOCCCCCCNCC(=O)c2ccc(c(c2)CO)O
ACDLabs 12.01c1c(cccc1)CCCCOCCCCCCNCC(=O)c2cc(c(cc2)O)CO
Name:1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
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).