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BioLiP

PDB CCD ID: WIR
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N8 O
InChI: InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
InChIKey: OTFLFRAEUDDJKT-MAUKXSAKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4c5ccccc5CC4O
CACTVS 3.385Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H]4c5ccccc5C[C@@H]4O
CACTVS 3.385Cn1nc(Nc2nc(N[CH]3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
Name:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
ZINC: ZINC000169702570
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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