SEQ2FUN

BioLiP

PDB CCD ID: A1EV1
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N5 O3 S
InChI: InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
InChIKey: GAAICKUTDBZCMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(nc(n2)N3CCS(=O)(=O)c4ccccc4C3)NCC5(COC5)N
CACTVS 3.385Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CC[S](=O)(=O)c5ccccc5C4
Name:~{N}-[(3-azanyloxetan-3-yl)methyl]-2-[1,1-bis(oxidanylidene)-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl]-6-methyl-quinazolin-4-amine;
Ziresovir
ChEMBL: CHEMBL4468815
DrugBank: DB15145
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).