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BioLiP

PDB CCD ID: XK8
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N4 O5
InChI: InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)
InChIKey: KIVXGXPLHYMNPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO
ACDLabs 12.01Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
Name:3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-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)(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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