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BioLiP

PDB CCD ID: EII
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N4 O4
InChI: InChI=1S/C22H30N4O4/c23-21-20(19(25-22(24)26-21)16-8-2-1-3-9-16)30-14-6-13-29-17-10-5-4-7-15(17)11-12-18(27)28/h4-5,7,10,16H,1-3,6,8-9,11-14H2,(H,27,28)(H4,23,24,25,26)
InChIKey: LMSJEWOKYLUOAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nc(C2CCCCC2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)C3CCCCC3
CACTVS 3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)C3CCCCC3
Name:3-(2-{3-[(2,4-diamino-6-cyclohexylpyrimidin-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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