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BioLiP

PDB CCD ID: XJT
Number of entries in BioLiP: 1
Chemical formula: C23 H23 F3 N4 O4
InChI: InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30)
InChIKey: DHSSDBBWRIMIDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F
CACTVS 3.385Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(c3)C(F)(F)F
Name:3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]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).
  • 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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