SEQ2FUN

BioLiP

PDB CCD ID: 8AI
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N2
InChI: InChI=1S/C18H19FN2/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21/h7-10,20H,1-6,11H2
InChIKey: DTKPOBDBQAIYNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F
CACTVS 3.385Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1
Name:2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine
ChEMBL: CHEMBL600773
ZINC: ZINC000004350610
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).