SEQ2FUN

BioLiP

PDB CCD ID: HTB
Number of entries in BioLiP: 1
Chemical formula: C29 H35 N3 O
InChI: InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNCc5oc4ccccc4c5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc(o2)CNCCCCCCCNc3c4ccccc4nc5c3CCCC5
CACTVS 3.385C(CCCNCc1oc2ccccc2c1)CCCNc3c4CCCCc4nc5ccccc35
Name:N-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
ChEMBL: CHEMBL3752467
ZINC: ZINC000263620703
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).