SEQ2FUN

BioLiP

PDB CCD ID: N5K
Number of entries in BioLiP: 2
Chemical formula: C23 H19 Cl F2 N8 O5 S
InChI: InChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1
InChIKey: BAQOPDGRUNKWLM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)Nc2cc(ccc2N[C@@H](c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N
CACTVS 3.385COc1nc(N)nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)Nc2cc(ccc2NC(c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N
Name:3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
ChEMBL: CHEMBL4435508
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).