SEQ2FUN

BioLiP

PDB CCD ID: 41A
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O2 S
InChI: InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3
OpenEye OEToolkits 1.5.0CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C
CACTVS 3.341CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3
Name:5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
ChEMBL: CHEMBL469099
DrugBank: DB07073
ZINC: ZINC000000229432
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).