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BioLiP

PDB CCD ID: GHU
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N4 O4
InChI: InChI=1S/C20H28N4O4/c1-3-15-18(19(21)24-20(22)23-15)28-13-7-12-27-16-9-6-5-8-14(16)10-11-17(25)26-4-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H4,21,22,23,24)
InChIKey: QGVUSMGBEBYBHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)OCC
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC
CACTVS 3.385CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC
Name:ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate
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).
  • 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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