SEQ2FUN

BioLiP

PDB CCD ID: H6O
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N4 O4
InChI: InChI=1S/C19H28N4O4/c1-2-15-17(18(20)23-19(21)22-15)27-11-5-10-26-16-7-4-3-6-13(16)8-9-14(25)12-24/h3-4,6-7,14,24-25H,2,5,8-12H2,1H3,(H4,20,21,22,23)/t14-/m0/s1
InChIKey: OLZJTRCFEVMRFD-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC[C@@H](CO)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[CH](O)CO
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(O)CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(CO)O
Name:(2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol
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).