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BioLiP

PDB CCD ID: S30
Number of entries in BioLiP: 1
Chemical formula: C25 H21 N7 O2
InChI: InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
InChIKey: GJBJSDBBRWPDBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N
CACTVS 3.352Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45
ACDLabs 10.04O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
Name:2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
ChEMBL: CHEMBL1213116
ZINC: ZINC000051768789
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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