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BioLiP

PDB CCD ID: XHH
Number of entries in BioLiP: 1
Chemical formula: C19 H19 Cl N4 O2
InChI: InChI=1S/C19H19ClN4O2/c20-16-4-3-14-17(23-24-18(14)22-16)12-9-15(11-1-2-11)19(21-10-12)26-13-5-7-25-8-6-13/h3-4,9-11,13H,1-2,5-8H2,(H,22,23,24)
InChIKey: SDOCKGPDLILXOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(nc2c1c(n[nH]2)c3cc(c(nc3)OC4CCOCC4)C5CC5)Cl
CACTVS 3.385Clc1ccc2c([nH]nc2c3cnc(OC4CCOCC4)c(c3)C5CC5)n1
ACDLabs 12.01Clc1ccc2c(n1)[NH]nc2c1cc(c(nc1)OC1CCOCC1)C1CC1
Name:(3M)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1H-pyrazolo[3,4-b]pyridine
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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