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BioLiP

PDB CCD ID: UYD
Number of entries in BioLiP: 8
Chemical formula: C21 H26 N8 O
InChI: InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
InChIKey: MOLGZLFXZJMRCB-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(Nc2nc(N[CH](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](CO)c4ccccc4
ACDLabs 12.01C(Nc3nc(Nc1nn(C)c(c1)C(C)(C)C)c2c(nnc2)n3)(CO)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(CO)c4ccccc4
CACTVS 3.385Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
Name:(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol
ZINC: ZINC000169702567
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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