SEQ2FUN

BioLiP

PDB CCD ID: L36
Number of entries in BioLiP: 2
Chemical formula: C15 H23 N3 O3
InChI: InChI=1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20)
InChIKey: KHLQRJYGXHCNMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCN(Cc1ccc(cc1)N)C(=O)NCC(=O)OCC
CACTVS 3.385CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
Name:ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate
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).