SEQ2FUN

BioLiP

PDB CCD ID: 5YC
Number of entries in BioLiP: 5
Chemical formula: C15 H16 N4 O S
InChI: InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3
InChIKey: MAVHHQOKQQPPKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
OpenEye OEToolkits 2.0.4CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3
Name:7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
ChEMBL: CHEMBL3797274
ZINC: ZINC000015731810
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).