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BioLiP

PDB CCD ID: RK8
Number of entries in BioLiP: 3
Chemical formula: C20 H20 Br N7 O
InChI: InChI=1S/C20H20BrN7O/c1-11(29-19-5-3-4-16(21)26-19)10-28-12(2)24-15-7-6-14(25-20(15)28)13-8-17(22)27-18(23)9-13/h3-9,11H,10H2,1-2H3,(H4,22,23,27)/t11-/m0/s1
InChIKey: POSGRZQCKOTBHE-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1C[C@H](C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N
CACTVS 3.385C[C@@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1CC(C)Oc3cccc(n3)Br)c4cc(nc(c4)N)N
CACTVS 3.385C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4cccc(Br)n4
Name:4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
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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