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BioLiP

PDB CCD ID: XU0
Number of entries in BioLiP: 2
Chemical formula: C13 H12 Br N7 S
InChI: InChI=1S/C13H12BrN7S/c1-20-7-19-11(14)10(20)8-4-21(2-3-22-8)13-9-12(16-5-15-9)17-6-18-13/h4-7H,2-3H2,1H3,(H,15,16,17,18)
InChIKey: PKNMXSKJZWOKSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34
ACDLabs 12.01Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12
OpenEye OEToolkits 2.0.7Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3)Br
Name:6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine
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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