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BioLiP

PDB CCD ID: 55G
Number of entries in BioLiP: 1
Chemical formula: C20 H13 N5 O S
InChI: InChI=1S/C20H13N5OS/c26-16-9-14(12-5-2-1-3-6-12)17-18(24-25-19(17)23-16)15-11-22-20(27-15)13-7-4-8-21-10-13/h1-11H,(H2,23,24,25,26)
InChIKey: GPTXKTBHBIQZEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5cccnc5
ACDLabs 12.01O=C1Nc5c(C(=C1)c2ccccc2)c(c3cnc(s3)c4cnccc4)nn5
Name:4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
ChEMBL: CHEMBL3759862
ZINC: ZINC000263620471
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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