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BioLiP

PDB CCD ID: LMM
Number of entries in BioLiP: 2
Chemical formula: C17 H17 F N8 S
InChI: InChI=1S/C17H17FN8S/c1-9-7-27-14-13(9)24-17(22-10(2)15-19-4-11(18)5-20-15)25-16(14)23-12-6-26(3)8-21-12/h4-8,10H,1-3H3,(H2,22,23,24,25)/t10-/m0/s1
InChIKey: DVWTWOHVDUVPJV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Nc1nc(Nc2cn(C)cn2)c3scc(C)c3n1)c4ncc(F)cn4
OpenEye OEToolkits 1.7.6Cc1csc2c1nc(nc2Nc3cn(cn3)C)NC(C)c4ncc(cn4)F
ACDLabs 12.01Fc1cnc(nc1)C(Nc2nc(c3scc(c3n2)C)Nc4ncn(c4)C)C
CACTVS 3.385C[CH](Nc1nc(Nc2cn(C)cn2)c3scc(C)c3n1)c4ncc(F)cn4
OpenEye OEToolkits 1.7.6Cc1csc2c1nc(nc2Nc3cn(cn3)C)N[C@@H](C)c4ncc(cn4)F
Name:N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3116056
ZINC: ZINC000095921166
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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