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BioLiP

PDB CCD ID: HI9
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N5 O3
InChI: InChI=1S/C17H23N5O3/c1-2-13-14(15(18)22-17(19)21-13)24-10-5-11-25-16-12(7-4-9-23)6-3-8-20-16/h3-4,6-8,23H,2,5,9-11H2,1H3,(H4,18,19,21,22)
InChIKey: HAFZUGBMKBVAHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ncccc1\C=C\CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO
Name:(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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