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BioLiP

PDB CCD ID: DYQ
Number of entries in BioLiP: 2
Chemical formula: C21 H17 N5 O3
InChI: InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1
InChIKey: GMAWUPHGBKLOEK-MRUHUIDDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
OpenEye OEToolkits 2.0.7CN1[C@@H]2C[C@@H]2[C@](C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O
CACTVS 3.385CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
CACTVS 3.385CN1[C@@H]2C[C@@H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
OpenEye OEToolkits 2.0.7CN1C2CC2C(C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O
Name:1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
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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