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BioLiP

PDB CCD ID: XJN
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O4
InChI: InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKey: DLJJCGFJECSXLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O
ACDLabs 12.01Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
CACTVS 3.385CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O
Name:3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
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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