SEQ2FUN

BioLiP

PDB CCD ID: L9T
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O2 S
InChI: InChI=1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKey: VRBFSPXSSUIMQI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc(n1)c2sc(NCc3cccc4OCOc34)nc2C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NCc2cccc3c2OCO3)c4ccn(n4)C
Name:N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
ChEMBL: CHEMBL5191512
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).