SEQ2FUN

BioLiP

PDB CCD ID: 3TO
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O
InChI: InChI=1S/C20H23N3O/c1-23(15-19-8-4-12-24-19)14-17-6-2-5-16(13-17)9-10-18-7-3-11-22-20(18)21/h2-8,11-13H,9-10,14-15H2,1H3,(H2,21,22)
InChIKey: PGBSGPMEMSPFFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@@](Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3
OpenEye OEToolkits 1.7.0CN(Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3
CACTVS 3.352CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2
Name:3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine
ChEMBL: CHEMBL569654
ZINC: ZINC000045260081
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).