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BioLiP

PDB CCD ID: A1AFR
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N6 O3
InChI: InChI=1S/C22H24N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h9-11,13,15H,4,7-8,12H2,1-3H3,(H2,23,24,25)/t15-/m0/s1
InChIKey: DZLNAZQOANZLHT-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)n2c3c(c(n2)C#Cc4cc(cc(c4)OC)OC)c(ncn3)N
CACTVS 3.385CCC(=O)N1CC[CH](C1)n2nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)n2c3c(c(n2)C#Cc4cc(cc(c4)OC)OC)c(ncn3)N
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)n2nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24
ACDLabs 12.01CCC(=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
Name:1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-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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