SEQ2FUN

BioLiP

PDB CCD ID: TKN
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N2 O3
InChI: InChI=1S/C30H36N2O3/c1-34-27-20-13-15-22(28(27)30(33)35-2)14-7-5-3-4-6-12-21-31-29-23-16-8-10-18-25(23)32-26-19-11-9-17-24(26)29/h6,8,10,12-13,15-16,18,20H,3-5,7,9,11,14,17,19,21H2,1-2H3,(H,31,32)/b12-6+
InChIKey: KDIOKACZYNILDI-WUXMJOGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1c(CCCCC/C=C/CNc2c3CCCCc3nc4ccccc24)cccc1OC
OpenEye OEToolkits 2.0.7COc1cccc(c1C(=O)OC)CCCCC/C=C/CNc2c3ccccc3nc4c2CCCC4
OpenEye OEToolkits 2.0.7COc1cccc(c1C(=O)OC)CCCCCC=CCNc2c3ccccc3nc4c2CCCC4
CACTVS 3.385COC(=O)c1c(CCCCCC=CCNc2c3CCCCc3nc4ccccc24)cccc1OC
Name:methyl 2-methoxy-6-[(~{E})-8-(1,2,3,4-tetrahydroacridin-9-ylamino)oct-6-enyl]benzoate
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).