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BioLiP

PDB CCD ID: RFG
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N9 O2
InChI: InChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)
InChIKey: FTPVMITWJIXRGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4
ACDLabs 12.01C(Nc2nc(c1nncn1C(C)C)ccc2)(c3cn(nc3OC)c4cnccn4)=O
CACTVS 3.385COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4
Name:3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL4632672
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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