SEQ2FUN

BioLiP

PDB CCD ID: 3C1
Number of entries in BioLiP: 4
Chemical formula: C8 H11 N3 O2 S
InChI: InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3
InChIKey: QAUSQKIKGJNUAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1CNS(=O)(=O)c2c1ccnc2
CACTVS 3.385CCN1CN[S](=O)(=O)c2cnccc12
ACDLabs 12.01O=S2(=O)c1cnccc1N(CN2)CC
Name:4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
ChEMBL: CHEMBL99732
ZINC: ZINC000013555623
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).