SEQ2FUN

BioLiP

PDB CCD ID: 2BG
Number of entries in BioLiP: 2
Chemical formula: C8 H8 N2 S
InChI: InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2
InChIKey: VLBUERZRFSORRZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c2ccccc2sc1CN
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc(s2)CN
CACTVS 3.385NCc1sc2ccccc2n1
Name:1-(1,3-benzothiazol-2-yl)methanamine
ChEMBL: CHEMBL1770734
ZINC: ZINC000000158627
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).