SEQ2FUN

BioLiP

PDB CCD ID: 50Z
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N4 O S
InChI: InChI=1S/C12H12N4OS/c1-2-6-15-12-16-11(13)10(18-12)9(17)8-5-3-4-7-14-8/h2-5,7H,1,6,13H2,(H,15,16)
InChIKey: UJHTWFHWKSDNFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C=CCNc1nc(c(s1)C(=O)c2ccccn2)N
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccccn2
ACDLabs 12.01O=C(c1sc(nc1N)NC\C=C)c2ncccc2
Name:[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone
ChEMBL: CHEMBL2377857
ZINC: ZINC000095920618
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).