SEQ2FUN

BioLiP

PDB CCD ID: 9C3
Number of entries in BioLiP: 6
Chemical formula: C16 H18 N2 O3 S
InChI: InChI=1S/C16H18N2O3S/c1-12(2)21-14-7-5-13(6-8-14)15-4-3-9-18-10-11-22(19,20)17-16(15)18/h3-9,12H,10-11H2,1-2H3
InChIKey: FNMSASHKBXSERE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Oc1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
ACDLabs 12.01c3cc(C1=CC=CN2C1=NS(CC2)(=O)=O)ccc3OC(C)C
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3
Name:9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione

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).