SEQ2FUN

BioLiP

PDB CCD ID: A1BDR
Number of entries in BioLiP: 1
Chemical formula: C24 H42 N4 O3
InChI: InChI=1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/t22-/m1/s1
InChIKey: YKCMCIWNASWOOP-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCC(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCCCCNCCCCN
CACTVS 3.385CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN
ACDLabs 14.52Oc1ccc(CC(NC(=O)CCC)C(=O)NCCCCCCCNCCCCN)cc1
CACTVS 3.385CCCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN
OpenEye OEToolkits 3.1.0.0CCCC(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCCCCCNCCCCN
Name:N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide
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).