SEQ2FUN

BioLiP

PDB CCD ID: H9I
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N4 O5
InChI: InChI=1S/C20H26N4O5/c1-2-14-17(18(21)24-19(22)23-14)29-12-20(9-27-10-20)11-28-15-6-4-3-5-13(15)7-8-16(25)26/h3-6H,2,7-12H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKey: RCIRFPIVZRLWFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3ccccc3CCC(=O)O
ACDLabs 12.01O=C(O)CCc1ccccc1OCC1(COc2c(N)nc(N)nc2CC)COC1
Name:3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid
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).