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BioLiP

PDB CCD ID: E5M
Number of entries in BioLiP: 2
Chemical formula: C15 H15 F2 N5 O2
InChI: InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m0/s1
InChIKey: GSJOYFAUMSHIJL-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
CACTVS 3.385C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
OpenEye OEToolkits 2.0.6C[C@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
ACDLabs 12.01c23cnc(Nc1cc(F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C
OpenEye OEToolkits 2.0.6CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
Name:(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
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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