SEQ2FUN

BioLiP

PDB CCD ID: Q26
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N5 O3 S
InChI: InChI=1S/C23H23N5O3S/c1-3-31-21-10-8-15(14-5-4-6-17(11-14)28-32(2,29)30)12-19(21)16-7-9-18-20(13-16)26-23(25)27-22(18)24/h4-13,28H,3H2,1-2H3,(H4,24,25,26,27)
InChIKey: KBZJKRXRDPRBNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)c4cc(c3ccc2c(nc(nc2N)N)c3)c(OCC)cc4)C
OpenEye OEToolkits 1.7.2CCOc1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)NS(=O)(=O)C
Name:N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
ChEMBL: CHEMBL1818127
ZINC: ZINC000072116526
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).