SEQ2FUN

BioLiP

PDB CCD ID: 0KO
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N9 O3 S
InChI: InChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)17-10-15(13-29-6-8-30(9-7-29)34(3,31)32)11-24-19(17)27-16-4-5-18(33-2)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2)Nc3ccc(OC)nc3)CC4)C
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N)c2cc(cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C
CACTVS 3.370COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1
Name:4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
ChEMBL: CHEMBL2165017
ZINC: ZINC000095554987
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).