SEQ2FUN

BioLiP

PDB CCD ID: NIF
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N5 O S
InChI: InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3
InChIKey: WUYNDJNASMITGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3
ACDLabs 12.01O=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3
Name:2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
ChEMBL: CHEMBL1234739
ZINC: ZINC000000213538
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).