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BioLiP

PDB CCD ID: 2I5
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Br N9 O2
InChI: InChI=1S/C21H22BrN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-8-12(22)5-6-16(15)32/h5-6,8,10-11,13,32H,2-4,7,9H2,1H3,(H2,23,24,25)/t13-/m1/s1
InChIKey: ZXTJFMIWRHTIKC-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5cc(ccc5O)Br)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)c5cc(ccc5O)Br)c(ncn3)N
CACTVS 3.385CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25
Name:1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-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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