SEQ2FUN

BioLiP

PDB CCD ID: 5YE
Number of entries in BioLiP: 2
Chemical formula: C18 H18 F N3 O S
InChI: InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
InChIKey: MKBFOAQLSFHEGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F
CACTVS 3.385CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
Name:6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
ChEMBL: CHEMBL4583809
ZINC: ZINC000584905278
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).