SEQ2FUN

BioLiP

PDB CCD ID: FTB
Number of entries in BioLiP: 1
Chemical formula: C25 H26 F N5 O3
InChI: InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
InChIKey: JHSHXKJSPVHPCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F
ACDLabs 10.04Fc1ccccc1CN3C(=O)N(c2nc(nc2C3=O)Cc4ccc(NC(=O)C)cc4)CCCC
Name:N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE;
1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
ChEMBL: CHEMBL120708
DrugBank: DB02008
ZINC: ZINC000015804848
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).