SEQ2FUN

BioLiP

PDB CCD ID: L0Y
Number of entries in BioLiP: 2
Chemical formula: C26 H32 N2 O5
InChI: InChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31)
InChIKey: XSHGFHPQUOIBPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCCOc4c3C(O)=O
ACDLabs 12.01O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O
OpenEye OEToolkits 1.7.6CN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCCO4
Name:6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
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).