SEQ2FUN

BioLiP

PDB CCD ID: QSN
Number of entries in BioLiP: 1
Chemical formula: C12 H10 N6 O6 S
InChI: InChI=1S/C12H10N6O6S/c1-25(23,24)15-17-11(19)7-4-9(16-3-2-13-6-16)10(18(21)22)5-8(7)14-12(17)20/h2-6,15H,1H3,(H,14,20)
InChIKey: CSIKZRHFFDICGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3ccnc3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0CS(=O)(=O)NN1C(=O)c2cc(c(cc2NC1=O)[N+](=O)[O-])n3ccnc3
ACDLabs 12.01[O-][N+](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)NS(=O)(=O)C
Name:N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
ChEMBL: CHEMBL1738879
ZINC: ZINC000035996436

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).