SEQ2FUN

BioLiP

PDB CCD ID: 28P
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N O3
InChI: InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
InChIKey: HSXNVULMYZGNGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0C[N@@](CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O
CACTVS 3.341CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
OpenEye OEToolkits 1.5.0CN(CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O
Name:N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
ChEMBL: CHEMBL112671
ZINC: ZINC000001544408
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).