SEQ2FUN

BioLiP

PDB CCD ID: 2WJ
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N3 O S
InChI: InChI=1S/C14H11N3OS/c1-9(18)16-14-17-12-5-4-10(7-13(12)19-14)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)
InChIKey: IRENWYOEYVTIRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)c3cccnc3
CACTVS 3.385CC(=O)Nc1sc2cc(ccc2n1)c3cccnc3
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C
Name:N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
ChEMBL: CHEMBL2418961
ZINC: ZINC000096283501
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).