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BioLiP

PDB CCD ID: QKJ
Number of entries in BioLiP: 3
Chemical formula: C18 H24 N4 O4
InChI: InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKey: HMQJRDLOETYJSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CCC(=O)O
ACDLabs 12.01c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O)c2
Name:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-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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