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BioLiP

PDB CCD ID: KEV
Number of entries in BioLiP: 2
Chemical formula: C19 H17 Cl N6 O2
InChI: InChI=1S/C19H17ClN6O2/c1-25-9-11-7-21-8-14(17(11)23-25)19(27)22-15-10-26(2)24-18(15)13-6-12(20)4-5-16(13)28-3/h4-10H,1-3H3,(H,22,27)
InChIKey: FCWWZBZYMGWKGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34
OpenEye OEToolkits 2.0.6Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4cc(ccc4OC)Cl)C
ACDLabs 12.01c4c(C(=O)Nc2cn(nc2c1cc(ccc1OC)Cl)C)c3nn(cc3cn4)C
Name:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
ChEMBL: CHEMBL4781423
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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