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BioLiP

PDB CCD ID: WFJ
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N6 O3
InChI: InChI=1S/C22H30N6O3/c1-2-16-19(20(23)26-22(24)25-16)31-13-14-11-28(12-14)18-6-4-3-5-17(18)27-9-7-15(8-10-27)21(29)30/h3-6,14-15H,2,7-13H2,1H3,(H,29,30)(H4,23,24,25,26)
InChIKey: HUNFOZYRLCOIAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OC[C@H]2CN(C2)c3ccccc3N4CC[C@@H](CC4)C(O)=O
ACDLabs 12.01CCc1c(c(N)nc(n1)N)OCC2CN(C2)c3c(cccc3)N4CCC(CC4)C(O)=O
CACTVS 3.385CCc1nc(N)nc(N)c1OC[CH]2CN(C2)c3ccccc3N4CC[CH](CC4)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCC2CN(C2)c3ccccc3N4CCC(CC4)C(=O)O
Name:1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic 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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