SEQ2FUN

BioLiP

PDB CCD ID: EUU
Number of entries in BioLiP: 2
Chemical formula: C21 H29 N5 O2 S
InChI: InChI=1S/C21H29N5O2S/c1-5-10-22-20-15-18(23-21(24-20)29(4,27)28)16-7-8-19-17(14-16)9-13-26(19)12-6-11-25(2)3/h7-9,13-15H,5-6,10-12H2,1-4H3,(H,22,23,24)
InChIKey: ZDOGUAMAYSSYLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCNc1cc(nc(n1)S(=O)(=O)C)c2ccc3c(c2)ccn3CCCN(C)C
CACTVS 3.385CCCNc1cc(nc(n1)[S](C)(=O)=O)c2ccc3n(CCCN(C)C)ccc3c2
Name:6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine
ChEMBL: CHEMBL4860578
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).