SEQ2FUN

BioLiP

PDB CCD ID: JUA
Number of entries in BioLiP: 2
Chemical formula: C26 H36 N8 O5 S
InChI: InChI=1S/C26H36N8O5S/c1-38-18-11-12-22(39-2)21(16-18)33-26-31-17-30-25(34-26)32-20-9-3-4-10-23(20)40(36,37)15-7-14-29-24(35)19(28)8-5-6-13-27/h3-4,9-12,16-17,19H,5-8,13-15,27-28H2,1-2H3,(H,29,35)(H2,30,31,32,33,34)/t19-/m0/s1
InChIKey: DFDOZFPFRRTBOJ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)[C@H](CCCCN)N)OC
CACTVS 3.385COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[CH](N)CCCCN)n2)c1
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)C(CCCCN)N)OC
CACTVS 3.385COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[C@@H](N)CCCCN)n2)c1
Name:(2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide
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).