SEQ2FUN

BioLiP

PDB CCD ID: 8UV
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O2 S
InChI: InChI=1S/C17H16N4O2S/c1-23-13-4-2-3-11(7-13)8-16(22)21-17-20-14(10-24-17)12-5-6-19-15(18)9-12/h2-7,9-10H,8H2,1H3,(H2,18,19)(H,20,21,22)
InChIKey: HIGGJLMBFDDVKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1)CC(=O)Nc2nc(cs2)c3ccnc(c3)N
ACDLabs 12.01COc3cccc(CC(Nc1nc(cs1)c2ccnc(c2)N)=O)c3
CACTVS 3.385COc1cccc(CC(=O)Nc2scc(n2)c3ccnc(N)c3)c1
Name:N-[4-(2-aminopyridin-4-yl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)acetamide
ChEMBL: CHEMBL3581140
ZINC: ZINC000113830260
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).