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BioLiP

PDB CCD ID: WPD
Number of entries in BioLiP: 4
Chemical formula: C19 H24 F2 N4 O4
InChI: InChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m1/s1
InChIKey: QMHPAIITCHQDEY-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@H](C(F)F)C(=O)O
ACDLabs 12.01c1(c(CC)nc(N)nc1N)OCCCOc2cccc(CC(C(F)F)C(=O)O)c2
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@H](C(F)F)C(O)=O)c2
Name:(2S)-2-[(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic 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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