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BioLiP

PDB CCD ID: DLN
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N5 O
InChI: InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)
InChIKey: HFGDXJQGICLTIE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.6.1CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N
ACDLabs 10.04n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N
Name:3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
ChEMBL: CHEMBL1213120
ZINC: ZINC000051768791
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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