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BioLiP

PDB CCD ID: F7D
Number of entries in BioLiP: 3
Chemical formula: C19 H15 F2 N5 O2
InChI: InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1
InChIKey: KDZIESJUFYBJGD-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C
ACDLabs 12.01c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F
CACTVS 3.385C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
CACTVS 3.385C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
OpenEye OEToolkits 2.0.6C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C
Name:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-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)(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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