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BioLiP Library

PDB CCD ID: A1AJG
Number of entries in BioLiP: 1
Chemical formula: C12 H8 Cl N5 O
InChI: InChI=1S/C12H8ClN5O/c13-10-6-14-2-1-9(10)12(19)17-8-3-7-4-16-18-11(7)15-5-8/h1-6H,(H,17,19)(H,15,16,18)
InChIKey: GKGFXBGHHDPTDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2
ACDLabs 12.01Clc1cnccc1C(=O)Nc1cc2cn[NH]c2nc1
OpenEye OEToolkits 2.0.7c1cncc(c1C(=O)Nc2cc3cn[nH]c3nc2)Cl
Name:3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-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)(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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